#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017811.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_9017811
loop_
_publ_author_name
'Antao, S.'
_publ_section_title
;
 Crystal-structure analysis of four mineral samples of anhydrite, Ca(SO4),
 using synchrotron high-resolution powder X-ray diffraction data
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              326
_journal_page_last               330
_journal_volume                  26
_journal_year                    2011
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-A 2a 2a'
_space_group_name_H-M_alt        'A m m a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.00136
_cell_length_b                   6.99339
_cell_length_c                   6.24171
_cell_formula_units_Z            4
_cell_volume                     305.614
_database_code_amcsd             0020858
_exptl_crystal_density_diffrn    2.959
_cod_data_source_file            inputs/fixed/downloads/19/19743.cif
_cod_data_source_block           19743
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017811
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,-z
1/2+x,1/2+y,1/2-z
1/2-x,-y,z
1/2-x,1/2-y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,y,-z
-x,1/2+y,1/2-z
1/2-x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
-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_U_iso_or_equiv
Ca 0.75000 0.00000 0.34631 0.00810
S 0.25000 0.00000 0.15510 0.00750
O1 0.25000 0.17210 0.01590 0.00880
O2 0.07980 0.00000 0.29760 0.00910
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020858