#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017401.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_9017401
loop_
_publ_author_name
'Christensen, A.'
'Olesen, M.'
'Cerenius, Y.'
'Jensen, T.'
_publ_section_title
;
 Formation and transformation of five different phases
 in the CaSO4-H2O system: crystal structure of the
 subhydrate beta-CaSO4*0.5H2O and soluble anhydrite CaSO4
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2124
_journal_page_last               2132
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           'Anhydrite (soluble)'
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.96895
_cell_length_b                   6.96865
_cell_length_c                   6.30044
_cell_formula_units_Z            3
_cell_volume                     264.983
_database_code_amcsd             0020851
_exptl_crystal_density_diffrn    2.559
_cod_data_source_file            inputs/fixed/downloads/14/14574.cif
_cod_data_source_block           14574
_cod_original_formula_sum        'Ca S O4'
_cod_database_code               9017401
loop_
_space_group_symop_operation_xyz
x,y,z
x,x-y,1/3-z
x-y,x,1/3+z
y,x,2/3-z
-y,x-y,2/3+z
-x+y,y,-z
-x,-y,z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
-y,-x,2/3-z
y,-x+y,2/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.50000 0.00000 0.00000 0.00836
S 0.50000 0.00000 0.50000 0.00583
O 0.44710 0.13650 0.35910 0.01241
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020851
