data_global
_chemical_name_mineral 'Gypsum'
loop_
_publ_author_name
'Comodi P'
'Nazzareni S'
'Zanazzi P F'
'Speziale S'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1530
_journal_page_last 1537
_publ_section_title
;
 High-pressure behavior of gypsum: A single-crystal X-ray study
 Note: P = 1.01 GPa
;
_database_code_amcsd 0004655
_chemical_compound_source 'Valle di Caramanico, Abruzzo, Italy'
_chemical_formula_sum 'Ca S O6 H4'
_cell_length_a 6.241
_cell_length_b 15.130
_cell_length_c 5.645
_cell_angle_alpha 90
_cell_angle_beta 114.42
_cell_angle_gamma 90
_cell_volume 485.351
_exptl_crystal_density_diffrn      2.356
_symmetry_space_group_name_H-M 'C 1 2/c 1'
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   0.16960   0.25000   0.01000
S   0.00000   0.32680   0.75000   0.00800
O1   0.08400   0.27200   0.59000   0.00900
O2   0.20000   0.38200   0.91500   0.01200
WatOW  -0.21300   0.06300  -0.08000   0.02000