#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017826.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_9017826
loop_
_publ_author_name
'Hohne, E.'
_publ_section_title
;
 A more accurate determination of the
 crystal structure of anhydrite, CaSO4
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              559
_journal_page_last               569
_journal_volume                  7
_journal_year                    1962
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-B 2 2b'
_space_group_name_H-M_alt        'B b m m'
_symmetry_space_group_name_H-M   'B b m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.23
_cell_length_b                   6.98
_cell_length_c                   6.97
_cell_formula_units_Z            4
_cell_volume                     303.093
_database_code_amcsd             0019829
_exptl_crystal_density_diffrn    2.983
_cod_data_source_file            inputs/fixed/downloads/20/20259.cif
_cod_data_source_block           20259
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017826
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,y,1/2+z
-x,1/2+y,z
1/2-x,1/2+y,1/2+z
x,1/2-y,-z
1/2+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
x,1/2-y,z
1/2+x,1/2-y,1/2+z
-x,1/2+y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.34600 0.75000 0.00000
S 0.15400 0.25000 0.00000
O1 0.29600 0.08000 0.00000
O2 0.02000 0.25000 0.17300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019829