data_CaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   4.5
_cell_angle_alpha   95.25
_cell_angle_beta   95.25
_cell_angle_gamma   112.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca3 S6'
_cell_volume   221.39
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.73  0.22  0.22  1.0
  Ca  Ca2  1  0.73  0.78  0.22  1.0
  S  S3  1  0.4  0.19  0.3  1.0
  S  S4  1  0.73  0.0  0.65  1.0
  S  S5  1  0.4  0.81  0.3  1.0
  S  S6  1  0.05  0.19  0.14  1.0
  S  S7  1  0.72  0.0  0.79  1.0
  S  S8  1  0.05  0.81  0.14  1.0

data_CaS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   112.19
_cell_angle_beta   95.25
_cell_angle_gamma   95.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca3 S6'
_cell_volume   221.39
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.22  0.73  0.22  1.0
  Ca  Ca2  1  0.22  0.73  0.78  1.0
  S  S3  1  0.14  0.05  0.81  1.0
  S  S4  1  0.14  0.05  0.19  1.0
  S  S5  1  0.3  0.4  0.81  1.0
  S  S6  1  0.3  0.4  0.19  1.0
  S  S7  1  0.65  0.73  0.0  1.0
  S  S8  1  0.79  0.72  0.0  1.0

Ca Ca Ca S S S S S S
Ca Ca Ca S S S S S S 0 6 o o o 0 2 - - o 0 3 o o o 0 8 o - o 1 3 o o o 1 6 + o o 1 7 o o - 1 4 o o - 1 4 o o o 1 5 o - o 2 7 o + - 2 4 o + o 2 5 o o o 2 8 + o o 3 8 o - o 3 6 o o o 3 5 o - o 4 7 o o o 4 5 o - o 5 8 o o o 5 7 o + o 