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#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/31/9013165.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_9013165
loop_
_publ_author_name
'Comodi, P.'
'Nazzareni, S.'
'Zanazzi, P. F.'
'Speziale, S.'
_publ_section_title
;
 High-pressure behavior of gypsum: A single-crystal X-ray study
 Locality: Valle di Caramanico, Abruzzo, Italy
 Note: P = 0.25 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1530
_journal_page_last               1537
_journal_paper_doi               10.2138/am.2008.2917
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Ca H4 O6 S'
_chemical_name_mineral           Gypsum
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.13
_cell_angle_gamma                90
_cell_length_a                   6.282
_cell_length_b                   15.175
_cell_length_c                   5.673
_cell_volume                     493.548
_diffrn_ambient_pressure         2.5e+05
_exptl_crystal_density_diffrn    2.317
_cell_formula_units_Z            4
_cod_depositor_comments
;
         Z inserted to be consistent with given formula
        Water oxygen atoms renamed so that they are treated as oxygens
                                          miguel
;
_cod_original_formula_sum        'Ca S O6 H4'
_cod_database_code               9013165
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.00000 0.16970 0.25000 0.00900
S 0.00000 0.32850 0.75000 0.00700
O1 0.08400 0.27200 0.59200 0.01200
O2 0.20000 0.38300 0.91400 0.01300
O3 -0.21100 0.06600 -0.08100 0.02000
_database_code_amcsd 0004652
