# 2021-11-08 19:18:50 EET
data_04687
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 = 0.56 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                 114.24
_cell_angle_gamma                90
_cell_length_a                   6.263
_cell_length_b                   15.163
_cell_length_c                   5.662
_cell_volume                     490.290
_database_code_amcsd             0004654
_diffrn_ambient_pressure         5.6e+05
_exptl_crystal_density_diffrn    2.332
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 0.17110 0.25000 0.00900
S 0.00000 0.32880 0.75000 0.00600
O1 0.08200 0.27600 0.59100 0.01000
O2 0.20300 0.38700 0.91700 0.01200
WatOW -0.21300 0.06900 -0.08200 0.02300
