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 = 21 GPa, T = 1450 K
;
_database_code_amcsd 0003662
_chemical_formula_sum 'Ca S O4'
_cell_length_a 6.3365
_cell_length_b 7.5347
_cell_length_c 4.9532
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 236.484
_exptl_crystal_density_diffrn      3.824
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-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   0.16960   0.18120   0.25000   0.02980
S   0.81660   0.56060   0.25000   0.04520
O1   0.56750   0.88980   0.25000   0.03340
O2   0.53410   0.21410   0.25000   0.03340
O3   0.31930   0.42870   0.98230   0.03340