data_5000040
_publ_section_title
;
The crystal structure of anhydrite (Ca S O4)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              767
_journal_page_last               769
_journal_paper_doi               10.1107/S0365110X63001997
_journal_volume                  16
_journal_year                    1963
_chemical_formula_structural     'Ca S O4'
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_chemical_name_systematic        'Calcium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.991
_cell_length_b                   6.996
_cell_length_c                   6.238
_cell_volume                     305.1
_refine_ls_R_factor_all          0.11
_cod_database_code               5000040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2-x,y,z
1/2+x,y,-z
-x,-y,-z
x,-y,z
1/2+x,-y,-z
1/2-x,-y,z
x,1/2+y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
-x,1/2-y,1/2-z
x,1/2-y,1/2+z
1/2+x,1/2-y,1/2-z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 c 0.75 0. 0.346 1. 0 d
S1 S6+ 4 c 0.25 0. 0.155 1. 0 d
O1 O2- 8 g 0.25 0.171 0.015 1. 0 d
O2 O2- 8 f 0.08 0. 0.298 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
S6+ 6.000
O2- -2.000
