#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/74/9017400.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_9017400
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            'Ca2 O9 S2'
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.93145
_cell_length_b                   6.93145
_cell_length_c                   12.73617
_cell_formula_units_Z            3
_cell_volume                     529.929
_database_code_amcsd             0020850
_exptl_crystal_density_diffrn    2.710
_cod_data_source_file            inputs/fixed/downloads/14/14573.cif
_cod_data_source_block           14573
_cod_original_formula_sum        'Ca2 S2 O9'
_cod_database_code               9017400
_amcsd_formula_title             CaSO4*0.5H2O
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,1/3+z
-x+y,-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.66200 0.88100 0.00000 0.02533
Ca2 0.11900 0.78100 0.83200 0.02533
S1 0.65400 0.87800 0.25100 0.02533
O1 0.53600 0.99600 0.30400 0.02533
O2 0.58600 0.66500 0.19300 0.02533
O3 0.83300 0.05700 0.18000 0.02533
O4 0.78500 0.84800 0.33100 0.02533
S2 0.12300 0.77800 0.07700 0.02533
O5 -0.05100 0.79300 0.01100 0.02533
O6 0.02000 0.57000 0.15400 0.02533
O7 0.33500 0.91200 0.00900 0.02533
O8 0.15700 0.93100 0.16800 0.02533
O9 0.57000 0.32700 0.15100 0.02533
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020850
