#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017312.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_9017312
loop_
_publ_author_name
'Kirfel, A.'
'Will, G.'
_publ_section_title
;
 Charge density in anhydrite, CaSO4, from X-ray and neutron diffraction
 measurements
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2881
_journal_page_last               2890
_journal_volume                  36
_journal_year                    1980
_chemical_compound_source        'Stassfurt, Germany'
_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                   7.006
_cell_length_b                   6.998
_cell_length_c                   6.245
_cell_formula_units_Z            4
_cell_volume                     306.180
_database_code_amcsd             0020854
_exptl_crystal_density_diffrn    2.953
_cod_data_source_file            inputs/fixed/downloads/11/11254.cif
_cod_data_source_block           11254
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017312
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00680 0.00950 0.00680 0.00000 0.00000 0.00000
S 0.00590 0.00690 0.00470 0.00000 0.00000 0.00000
O1 0.01780 0.00840 0.00900 0.00000 0.00000 0.00240
O2 0.00640 0.01730 0.00910 0.00000 0.00150 0.00000
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 0.34765 ?
S 0.25000 0.00000 0.15577 ?
O1 0.25000 0.16956 0.01607 ?
O2 0.08202 0.00000 0.29735 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020854
