[CIF]
data_CaS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00747016
_cell_length_b   7.00747016
_cell_length_c   3.76597281
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS
_chemical_formula_sum   'Ca3 S3'
_cell_volume   160.15124772
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1
  Ca  Ca1  1  3.50373508  2.02288239  1.88298641  1
  Ca  Ca2  1  -0.00000000  4.04576479  1.88298641  1
  S  S3  1  -1.32470730  2.29446034  0.00000000  1
  S  S4  1  2.17902779  3.77418684  0.00000000  1
  S  S5  1  2.64941459  0.00000000  0.00000000  1
[/CIF]
