data_global
_amcsd_formula_title 'CaSO4'
loop_
_publ_author_name
'Crichton W A'
'Parise J B'
'Antao S M'
'Grzechnik A'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 22
_journal_page_last 27
_publ_section_title
;
 Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4
 at high pressure and temperature
 Sample: P = 11.8 GPa
;
_database_code_amcsd 0003661
_chemical_formula_sum 'Ca S O4'
_cell_length_a 6.3769
_cell_length_b 6.6439
_cell_length_c 6.1667
_cell_angle_alpha 90
_cell_angle_beta 102.220
_cell_angle_gamma 90
_cell_volume 255.348
_exptl_crystal_density_diffrn      3.541
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-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   0.26850   0.15920   0.09810   0.01000
S   0.30360   0.16640   0.62780   0.01000
O1   0.24880   0.00030   0.44010   0.02500
O2   0.35730   0.34800   0.49150   0.02500
O3   0.47450   0.11970   0.79320   0.02500
O4   0.11920   0.22020   0.71100   0.02500