data_global
_chemical_name_mineral 'Anhydrite'
loop_
_publ_author_name
'Hawthorne F C'
'Ferguson R B'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 13 
_journal_year 1975
_journal_page_first 289
_journal_page_last 292
_publ_section_title
;
 Anhydrous sulphates. II. Refinement of the crystal structure of anhydrite
;
_database_code_amcsd 0005117
_chemical_compound_source 'Leopoldshall, East Germany'
_chemical_formula_sum 'Ca S O4'
_cell_length_a 6.993
_cell_length_b 6.995
_cell_length_c 6.245
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 305.481
_exptl_crystal_density_diffrn      2.960
_symmetry_space_group_name_H-M 'A m m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.75000   0.00000   0.34760
S   0.25000   0.00000   0.15556
O1   0.25000   0.16990   0.01620
O2   0.08190   0.00000   0.29750
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00850 0.00935 0.00699 0.00000 0.00000 0.00000
S 0.00837 0.00669 0.00585 0.00000 0.00000 0.00000
O1 0.01947 0.00835 0.00960 0.00000 0.00000 0.00000
O2 0.00870 0.01683 0.01014 0.00000 0.00268 0.00000