data_Ca3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   116.06
_cell_angle_beta   116.06
_cell_angle_gamma   116.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3S
_chemical_formula_sum   'Ca3 S1'
_cell_volume   125.07
_cell_formula_units_Z   1
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  0.0  0.08  0.27  1.0
  Ca  Ca1  1  0.67  0.46  0.27  1.0
  Ca  Ca2  1  0.33  0.46  0.27  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_Ca3S
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   116.06
_cell_angle_beta   101.6
_cell_angle_gamma   101.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3S
_chemical_formula_sum   'Ca3 S1'
_cell_volume   125.07
_cell_formula_units_Z   1
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  0.27  0.6  0.81  1.0
  Ca  Ca1  1  0.27  0.94  0.81  1.0
  Ca  Ca2  1  0.27  0.27  0.18  1.0
  S  S3  1  0.0  0.0  0.0  1.0

Ca Ca Ca S