#\#CIF_2.0
##############################################################################
#                                                                            #
#              TEMPLATE DEFINITION ATTRIBUTES DICTIONARY                     #
#                                                                            #
##############################################################################
 
data_TEMPL_ATTR
 
    _dictionary.title            TEMPL_ATTR
    _dictionary.class            Template
    _dictionary.version          1.4.09
    _dictionary.date             2019-09-25
    _dictionary.uri              www.iucr.org/cif/dic/com_att.dic
    _dictionary.ddl_conformance  3.14.0
    _description.text
;
     This dictionary contains definition attribute sets that are common
     to other CIF dictionaries and is imported by them.
;

#---------------------------------------------------------------------------

save_atom_site_label

    _definition.update           2019-04-03
    _description.text
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell. It is made up of
     components, _atom_site.label_component_0 to *_6, which may be
     specified as separate data items. Component 0 usually matches one
     of the specified _atom_type.symbol codes. This is not mandatory
     if an _atom_site.type_symbol item is included in the atom site
     list. The _atom_site.type_symbol always takes precedence over
     an _atom_site.label in the identification of the atom type. The
     label components 1 to 6 are optional, and normally only
     components 0 and 1 are used. Note that components 0 and 1 are
     concatenated, while all other components, if specified, are
     separated by an underline character. Underline separators are
     only used if higher-order components exist. If an intermediate
     component is not used it may be omitted provided the underline
     separators are inserted. For example the label 'C233__ggg' is
     acceptable and represents the components C, 233, '', and ggg.
     Each label may have a different number of components.
;
    _type.purpose                Encode
    _type.source                 Assigned
    _type.container              Single
    _type.contents               Code
     loop_
    _description_example.case   C12     Ca3g28     Fe3+17     H*251
                                C_a_phe_83_a_0  Zn_Zn_301_A_0
     save_

save_restr_label

    _definition.update           2014-06-29
    _description.text
;
      Labels of atom sites subtending distance or angle. Atom 2 is the apex for
      angular restraints.
;
    _name.linked_item_id       '_atom_site.label'
    _type.purpose                Encode
    _type.source                 Assigned
    _type.container              Single
    _type.contents               Code
     save_


save_atom_site_id

    _definition.update           2019-04-03
    _description.text
;
     This label is a unique identifier for a particular site in the
     asymmetric unit of the crystal unit cell.
;
    _name.linked_item_id       '_atom_site.label'
    _type.purpose                Link
    _type.source                 Assigned
    _type.container              Single
    _type.contents               Code
     save_


save_rho_coeff

    _definition.update           2014-06-20
    _description.text
;
     Specifies a multipole population coefficientxs P(l,m) for
     the atom identified in atom_rho_multipole.atom_label.
;
    _type.purpose                Measurand
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
     save_


save_rho_kappa

    _definition.update           2014-06-20
    _description.text
;
      A radial function expansion-contraction coefficient
      (kappa    = atom_rho_multipole_kappa.base and
      kappa'(l) = atom_rho_multipole_kappa.prime[l])
      for the atom specified in atom_rho_multipole.atom_label.
;
    _type.purpose                Measurand
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
     save_


save_rho_slater

    _definition.update           2014-06-20
    _description.text
;
      Items used when the radial dependence of the valence
      electron  density, R(kappa'(l),l,r), of the atom specified in
      atom_rho_multipole.atom_label is expressed as a Slater-type
      function [Hansen & Coppens (1978), equation (3)]
;
    _type.purpose                Measurand
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
     save_


save_matrix_pdb

    _definition.update           2014-07-02
    _description.text
;
     Element of the PDM ORIGX matrix or vector.
;
    _type.purpose                Number
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
     save_


save_matrix_w

    _definition.update           2014-06-27
    _description.text
;
     Element of the matrix W defined by van Smaalen (1991); (1995)
;
    _type.purpose                Number
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
    _name.category_id            cell_subsystem
     save_


save_ms_index

    _definition.update           2014-06-27
    _description.text
;
     Additional Miller indices needed to write the reciprocal vector
     in the definition of _diffrn_refln_index.m_list,
     _diffrn_standard_refln.index_m_list, _exptl_crystal_face.index_m_list.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Integer
     save_


save_index_limit_max

    _definition.update           2014-06-27
    _description.text
;
     Maximum value of the additional Miller indices appearing in 
     _diffrn_reflns.index_m_* and _reflns.index_m_*.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Integer
     save_


save_index_limit_min

    _definition.update           2014-06-27
    _description.text
;
     Minimum value of the additional Miller indices appearing in 
     _diffrn_reflns.index_m_* and _reflns.index_m_*.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Integer
     save_


save_cell_angle

    _definition.update           2014-06-08
    _description.text
;
     The angle between the bounding cell axes.
;
    _type.purpose                Measurand
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Real
    _enumeration.range           0.0:180.0
    _units.code                  degrees
     save_


save_cell_angle_su

    _definition.update           2014-06-08
    _description.text
;
     Standard uncertainty of the angle between the bounding cell axes.
;
    _type.purpose                SU
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Real
    _units.code                  degrees
     save_

 
save_cell_length

    _definition.update           2014-06-08
    _description.text
;
     The length of each cell axis.
;
    _type.purpose                Measurand
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Real
    _enumeration.range           1.:
    _units.code                  angstroms
     save_


save_cell_length_su

    _definition.update           2014-06-08
    _description.text
;
     Standard uncertainty of the length of each cell axis.
;
    _type.purpose                SU
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Real
    _units.code                  angstroms
     save_
 

save_site_symmetry

    _definition.update           2019-01-09
    _description.text
;
     The set of data items which specify the symmetry operation codes
     which must be applied to the atom sites involved in the geometry angle.

     The symmetry code of each atom site as the symmetry-equivalent position
     number 'n' and the cell translation number 'pqr'. These numbers are
     combined to form the code 'n pqr' or n_pqr.

     The character string n_pqr is composed as follows:

         n refers to the symmetry operation that is applied to the
         coordinates stored in _atom_site.fract_xyz. It must match a
         number given in _symmetry_equiv.pos_site_id.

         p, q and r refer to the translations that are subsequently
         applied to the symmetry transformed coordinates to generate
         the atom used in calculating the angle. These translations
         (x,y,z) are related to (p,q,r) by the relations
              p = 5 + x
              q = 5 + y
              r = 5 + z
;
    _type.purpose                Composite
    _type.source                 Derived
    _type.container              Single
    _type.contents               Symop
     loop_
    _description_example.case
    _description_example.detail '4'     '4th symmetry operation applied'
                                '7_645' '7th symm. posn.; +a on x; -b on y'
                                 .      'no symmetry or translation to site'
     save_

save_Cartn_coord   

    _definition.update           2012-05-07
    _description.text
;
     The atom site coordinates in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
    _type.purpose                Measurand
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real
    _units.code                  angstroms
     save_


save_Cartn_coord_su

    _definition.update           2014-06-08
    _description.text
;
     Standard uncertainty values of the atom site coordinates 
     in angstroms specified according to a
     set of orthogonal Cartesian axes related to the cell axes as
     specified by the _atom_sites_Cartn_transform.axes description.
;
    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
    _units.code                  angstroms
     save_


save_fract_coord   

    _definition.update           2012-05-07
    _description.text
;
     Atom site coordinates as fractions of the cell length values.
;
    _type.purpose                Measurand
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real
    _units.code                  none
     save_


save_fract_coord_su

    _definition.update           2014-06-08
    _description.text
;
     Standard uncertainty value of the atom site coordinates 
     as fractions of the cell length values.
;
    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
    _units.code                  none
     save_


save_label_component

    _definition.update           2012-05-07
    _description.text
;
     Component_0 is normally a code which matches identically with
     one of the _atom_type.symbol codes. If this is the case then the
     rules governing the _atom_type.symbol code apply. If, however,
     the data item _atom_site.type_symbol is also specified in the
     atom site list, component 0 need not match this symbol or adhere
     to any of the _atom_type.symbol rules.
     Component_1 is referred to as the "atom number". When component 0
     is the atom type code, it is used to number the sites with the
     same atom type. This component code must start with at least one
     digit which is not followed by a + or - sign (to distinguish it
     from the component 0 rules).
     Components_2 to 6 contain the identifier, residue, sequence,
     asymmetry identifier and alternate codes, respectively. These
     codes may be composed of any characters except an underline.
;
    _type.purpose                Encode
    _type.source                 Assigned
    _type.container              Single 
    _type.contents               Code 
     save_


save_label_comp

    _definition.update           2012-05-07
    _description.text
;
     See label_component_0 description.
;
    _type.purpose                Encode
    _type.source                 Assigned
    _type.container              Single
    _type.contents               Code
     save_


save_Cartn_matrix

    _definition.update           2012-12-11
    _description.text
;
     Matrix used to transform fractional coordinates in the ATOM_SITE
     category to Cartesian  coordinates. The axial alignments of this
     transformation are described in _atom_sites_Cartn_transform.axes.
     The 3x1 translation is defined in _atom_sites_Cartn_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )Cartesian  = mat|21 22 23| * ( y )fractional + vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
    _type.purpose                Measurand
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real        
    _units.code                  reciprocal_angstroms
     save_


save_ncs_matrix_IJ      

    _definition.update          2014-06-12
    _description.text
;
     The [I][J] element of the 3x3 matrix component of a
     non-crystallographic symmetry operation.
;
    _type.purpose               Number
    _type.source                Derived
    _type.container             Single
    _type.contents              Real
     save_


save_rot_matrix_IJ

    _definition.update          2014-06-12
    _description.text
;
     The [I][J] element of the matrix used to rotate the subset of the
     Cartesian coordinates in the ATOM_SITE category identified in the
     STRUCT_BIOL_GEN category to give a view useful for describing the
     structure. The conventions used in the rotation are described in
     _struct_biol_view.details.

     |x'|                         |11 12 13| |x|
     |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~
     |z'|                         |31 32 33| |z|
;
    _type.purpose               Number
    _type.source                Derived
    _type.container             Single
    _type.contents              Real
     save_


save_fract_matrix

    _definition.update           2012-12-11
    _description.text
;
     Matrix used to transform Cartesian coordinates in the ATOM_SITE
     category to fractional coordinates. The axial alignments of this
     transformation are described in _atom_sites_fract_transform.axes.
     The 3x1 translation is defined in _atom_sites_fract_transform.vector.

       x'                  |11 12 13|     x                  | 1 |
     ( y' )fractional = mat|21 22 23| * ( y )Cartesian +  vec| 2 |
       z'                  |31 32 33|     z                  | 3 |

     The default transformation matrix uses Rollet's axial
     assignments with cell vectors a,b,c aligned with orthogonal
     axes X,Y,Z so that c||Z and b in plane YZ.
;
    _type.purpose                Measurand
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real        
    _units.code                  none
     save_


save_aniso_BIJ

    _definition.update           2013-03-08
    _description.text
;
     These are the standard anisotropic atomic displacement components
     in angstroms squared which appear in the structure factor term:

         T = exp{-1/4 sum~i~ [ sum~j~ (B^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }

     h = the Miller indices
     a* = the reciprocal-space cell lengths
     The unique elements of the real symmetric matrix are entered by row.

     The IUCr Commission on Nomenclature recommends against the use
     of B for reporting atomic displacement parameters. U, being
     directly proportional to B, is preferred.
;
    _type.purpose                Measurand
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real        
    _units.code                  angstrom_squared
     save_


save_aniso_BIJ2

    _definition.update          2014-06-12
    _description.text
;
     The [I][J] tdf elements define the overall anisotropic 
     displacement model if one was refined for this structure.
;
    _type.purpose               Number
    _type.source                Derived
    _type.container             Single
    _type.contents              Real
    _units.code                 angstrom_squared
     save_


save_aniso_BIJ_su

    _definition.update           2014-06-08
    _description.text
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Bij anisotropic atomic displacement components (see 
     _aniso_BIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Bij calculation.
;
    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
    _units.code                  angstrom_squared
     save_


save_aniso_UIJ

    _definition.update           2013-03-08
    _description.text
;
     These are the standard anisotropic atomic displacement
     components in angstroms squared which appear in the
     structure factor term:
     
        T = exp{-2pi^2^ sum~i~ [sum~j~ (U^ij^ h~i~ h~j~ a*~i~ a*~j~) ] }
        
     h = the Miller indices
     a* = the reciprocal-space cell lengths

     The unique elements of the real symmetric matrix are entered by row.
;
    _type.purpose                Measurand 
    _type.source                 Derived 
    _type.container              Single 
    _type.contents               Real        
    _units.code                  angstrom_squared
     save_


save_aniso_UIJ_su

    _definition.update           2014-06-08
    _description.text
;
     These are the standard uncertainty values (SU) for the standard 
     form of the Uij anisotropic atomic displacement components (see 
     _aniso_UIJ. Because these values are TYPE measurand, the su values
     may in practice be auto generated as part of the Uij calculation.
;
    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real
    _units.code                  angstrom_squared
     save_


save_Cromer_Mann_coeff

    _definition.update           2012-11-29
    _description.text
;
     The set of data items used to define Cromer-Mann coefficients
     for generation of X-ray scattering factors.

        Ref: International Tables for X-ray Crystallography, Vol. IV
             (1974) Table 2.2B
        or   International Tables for Crystallography, Vol. C
             (1991) Tables 6.1.1.4 and 6.1.1.5
;
    _type.purpose                Number
    _type.source                 Assigned
    _type.container              Single 
    _type.contents               Real 
    _enumeration.def_index_id  '_atom_type.symbol'
    _units.code                  none
     save_


save_hi_ang_Fox_coeffs

    _definition.update           2012-11-29
    _description.text
;
    The set of data items used to define Fox et al.  coefficients
     for generation of high angle (s >2.0) X-ray scattering factors.

        Ref: International Tables for Crystallography, Vol. C
             (1991) Table 6.1.1.5
;
    _type.purpose                Number
    _type.source                 Assigned
    _type.container              Single 
    _type.contents               Real 
    _enumeration.def_index_id  '_atom_type.symbol'
    _units.code                  none
     save_


save_Miller_index

    _definition.update           2013-04-16
    _description.text
;
     The index of a reciprocal space vector.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single 
    _type.contents               Integer
    _units.code                  none
     save_


save_orient_matrix

    _definition.update           2012-05-07
    _description.text
;
     The set of data items which specify the elements of the matrix of
     the orientation of the crystal axes to the diffractometer goniometer.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single 
    _type.contents               Real        
    _units.code                  none
     save_


save_transf_matrix

    _definition.update           2012-05-07
    _description.text
;
     The set of data items which specify the elements of the matrix
     used to transform the reflection indices _diffrn_refln.hkl
     into _refln.hkl.
;
    _type.purpose                Number
    _type.source                 Recorded 
    _type.container              Single 
    _type.contents               Real        
    _units.code                  none
     save_


save_face_angle

    _definition.update           2013-04-15
    _description.text
;
    Diffractometer angle setting when the perpendicular to the specified 
    crystal face is aligned along a specified direction (e.g. the 
    bisector of the incident and reflected beams in an optical goniometer.
;
    _type.purpose                Measurand
    _type.source                 Recorded
    _type.container              Single 
    _type.contents               Real 
    _enumeration.range           -180.:180.
    _units.code                  degrees
     save_


save_orient_angle

    _definition.update           2013-04-15
    _description.text
;
     Diffractometer angle of a reflection measured at the centre of the
     diffraction peak and used to determine _diffrn_orient_matrix.UBIJ.
;
    _type.purpose                Measurand
    _type.source                 Recorded
    _type.container              Single 
    _type.contents               Real 
    _enumeration.range           -180.:180.
    _units.code                  degrees
     save_


save_diffr_angle

    _definition.update           2013-04-15
    _description.text
;
     Diffractometer angle at which the intensity is measured. This was 
     calculated from the specified  orientation matrix and the original 
     measured cell dimensions before any subsequent transformations.
;
    _type.purpose                Number
    _type.source                 Derived
    _type.container              Single 
    _type.contents               Real 
    _enumeration.range           -180.:180.
    _units.code                  degrees
     save_


save_diffr_counts

    _definition.update           2019-09-25
    _description.text
;
     The set of data items which specify the diffractometer counts.
     Background counts before the peak, background after the peak,
     net counts after background removed, counts for peak scan or position,
     and the total counts (background plus peak).
;
    _type.purpose                Measurand
    _type.source                 Recorded
    _type.container              Single 
    _type.contents               Integer
    _enumeration.range           0:
    _units.code                  none
     save_


save_display_colour

    _definition.update           2019-01-09
    _description.text
;
     Integer value between 0 and 255 giving the intensity of a
     specific colour component (red, green or blue) for the RGB
     display colour code.
;
    _type.purpose                Number
    _type.source                 Recorded
    _type.container              Single
    _type.contents               Integer
    _enumeration.range           0:255
    _units.code                  none
     save_



#=============================================================================
#  The dictionary's attribute creation history.
#============================================================================
 
     loop_
    _dictionary_audit.version
    _dictionary_audit.date
    _dictionary_audit.revision
 
      1.0.0   2005-12-12
;
   Initial version of the TEMPLATES dictionary created from the 
   definitions used in CORE_3 dictionary version 3.5.02
;
      1.0.1   2006-02-12
;
   Remove dictionary attributes from a save frame.
   Change category core_templates to template
;
      1.2.01  2006-02-21
;
   File structure to conform with prototype version dictionaries.
;
      1.2.02  2006-03-07
;
   Added the template _template.relational_id for the ddl3 dictionary.
;
      1.2.03  2006-06-17
;
   Apply DDL 3.6.01 changes
;
      1.2.04  2006-06-29
;
   Remove "_template" from the definition names.
   Apply DDL 3.6.05 changes.
   Change file name from templates.dic to com_att.dic
;
      1.2.05  2006-09-07
;
   Apply DDL 3.6.08 changes
;
      1.2.06  2006-11-13
;
   Apply DDL 3.6.10 changes
;
      1.2.07  2006-12-14
;
   Apply DDL 3.7.01 changes
;
      1.2.08  2008-06-18
;
   Change _type.purpose for Miller_index from Observed to Identify
;
      1.3.01  2011-08-03
;
     Remove definition.id lines in keeping with nested imports.       
;
      1.3.02  2011-12-01
;
  Update the DDL version. No Matrix types present.
;
      1.3.03  2012-05-07
;
  Apply changes of 3.10.01 DDL version.
;
      1.3.04  2012-10-16
;
  Apply changes of 3.10.02 DDL version. "Label" becomes "Code".
;
      1.3.05  2012-11-29
;
  Add    "_enumeration.def_index_id  '_atom_type.symbol' "
  to Cromer_Mann_coeff and hi_ang_Fox_coeffs.
;
      1.3.06  2012-12-11
;
  Add the templates Cartn_matrix and fract_matrix
;
      1.4.01  2013-03-08
;
  Changes arising from alerts issued by ALIGN.
;
      1.4.02  2013-04-15
;
   Removed desription.common from all defs; inconsistent invocations
   Changed types for 'diffrn_angle'
   Added new frame for 'orient_angle'
;
      1.4.03  2013-04-16
;
   Changed type.source 'Measured' to 'Recorded'
   Changed type.source 'Assigned' to 'Recorded' in Miller_index
;
      1.4.04  2013-04-17
;
   Changed type.source 'Quantity' to 'Number' or 'Encode'
;
      1.4.05  2014-06-08
;
   Added aniso_BIJ_su and aniso_UIJ_su
   Added atom_site_fract_su and atom_site_cartn_su
;
      1.4.06  2014-06-09
;
   dummy top line added to all frames; this is skipped on import.
;
      1.4.07  2014-06-12
;
   Added attribute save frame "aniso_BIJ2"
   Added attribute save frame "rot_matrix_IJ"
   Added attribute save frame "ncs_matrix_IJ"
   Added attribute save frame "atom_site_id"
   Added attribute save frame "label_comp"
;
      1.4.08  2014-06-27
;
   Added attribute save frame "ms_index"
   Added attribute save frame "matrix_w"
;
      1.4.09  2019-09-25
;
   Changed the '_type.purpose' from 'Encode' to 'Link' in the 'atom_site_id'
   save frame.

   Removed the '_name.linked_item_id' data item from the 'atom_site_label'
   save frame.

   Changed the data type in the 'diffr_counts' save frame from 'Count' to
   'Integer'.
;
