data_global
_chemical_name_mineral 'Anhydrite'
loop_
_publ_author_name
'Wasastjerna J'
_journal_name_full 'Commentationes Physico-Mathematicae'
_journal_volume 2 
_journal_year 1927
_journal_page_first 1
_journal_page_last 46
_publ_section_title
;
 The crystal structure of anhydrite, CaSO4
;
_database_code_amcsd 0020855
_chemical_formula_sum 'Ca S O4'
_cell_length_a 6.24
_cell_length_b 6.98
_cell_length_c 6.97
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 303.580
_exptl_crystal_density_diffrn      2.979
_symmetry_space_group_name_H-M 'B b m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  '-x,1/2+y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,-z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '1/2+x,y,1/2-z'
  '-x,-y,z'
  '1/2-x,-y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.65000   0.25000   0.00000
S   0.15000   0.25000   0.00000
O1   0.31000   0.06000   0.00000
O2   0.01000   0.25000   0.19000