# 2021-11-08 19:18:47 EET
data_04691
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
 Note: P = 3.94 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1530
_journal_page_last               1537
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Valle di Caramanico, Abruzzo, Italy'
_chemical_formula_sum            'Ca S O6 H4'
_chemical_name_mineral           Gypsum
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.73
_cell_angle_gamma                90
_cell_length_a                   6.136
_cell_length_b                   14.912
_cell_length_c                   5.556
_cell_volume                     457.969
_database_code_amcsd             0004658
_diffrn_ambient_pressure         3.94e+06
_exptl_crystal_density_diffrn    2.497
loop_
_space_group_symop_operation_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 0.16720 0.25000 0.00900
S 0.00000 0.32550 0.75000 0.00500
O1 0.08400 0.27200 0.58900 0.01100
O2 0.20800 0.38400 0.92500 0.01300
WatOW -0.22600 0.06300 -0.07800 0.01500
