#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015981
loop_
_publ_author_name
'Rossell, H. J.'
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              593
_journal_page_last               595
_journal_paper_doi               10.1107/S0567740882003446
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.2203
_cell_length_b                   15.2203
_cell_length_c                   10.1224
_cell_volume                     2344.930
_database_code_amcsd             0019376
_exptl_crystal_density_diffrn    5.031
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'Ca Ti Zr2.5 O8'
_cod_database_code               9015981
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.33250 0.58250 0.12500 1.00000 0.00443
TiM1_1 0.01200 0.26200 0.12500 0.07000 0.00443
ZrM1 0.01200 0.26200 0.12500 0.43000 0.00443
TiM1_2 0.16880 0.41880 0.12500 0.93000 0.00443
ZrM2 0.16880 0.41880 0.12500 0.07000 0.00443
Zr -0.01780 0.58840 0.11040 1.00000 0.00443
O1 0.07840 -0.00790 -0.04450 1.00000 0.00443
O2 0.06510 0.16940 -0.00440 1.00000 0.00443
O3 0.11140 0.33230 0.00130 1.00000 0.00443
O4 0.25000 -0.03620 0.00000 1.00000 0.00443
O5 0.25000 0.18310 0.00000 1.00000 0.00443
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:16+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'TiM1'  converted to 'TiM1_1'
duplicated label 'TiM1' at index 3 converted to 'TiM1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019376
