#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/72/9017279.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_9017279
loop_
_publ_author_name
'Xu, H.'
'Guo, X.'
'Bai, J.'
_publ_section_title
;
 Thermal behavior of polyhalite: a high-temperature synchrotron XRD study
 Note: T = 648 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              125
_journal_page_last               135
_journal_volume                  44
_journal_year                    2017
_chemical_compound_source
'Salado formation at the WIPP site, Carlsbad, New Mexico, USA'
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_space_group_IT_number           63
_space_group_name_Hall           '-B 2b 2'
_space_group_name_H-M_alt        'B m m b'
_symmetry_space_group_name_H-M   'B m m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.03276
_cell_length_b                   7.02381
_cell_length_c                   6.32712
_cell_formula_units_Z            4
_cell_volume                     312.539
_database_code_amcsd             0020860
_diffrn_ambient_temperature      648
_exptl_crystal_density_diffrn    2.893
_cod_data_source_file            inputs/fixed/downloads/10/10498.cif
_cod_data_source_block           10498
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017279
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
_atom_site_U_iso_or_equiv
Ca 0.00000 0.25000 0.34340 0.01320
S 0.00000 0.75000 0.15810 0.01700
O1 0.17250 0.75000 0.02640 0.02500
O2 0.00000 0.58290 0.30100 0.02500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020860
