data_CaS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.0
_cell_length_b   18.0
_cell_length_c   18.0
_cell_angle_alpha   167.95
_cell_angle_beta   167.95
_cell_angle_gamma   17.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca4 S8'
_cell_volume   254.0
_cell_formula_units_Z   4
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  0.89  0.44  1.0
  Ca  Ca1  1  0.0  0.89  0.35  1.0
  Ca  Ca2  1  0.0  0.0  0.14  1.0
  Ca  Ca3  1  0.0  0.0  0.45  1.0
  S  S4  1  0.0  0.89  0.0  1.0
  S  S5  1  0.0  0.89  0.79  1.0
  S  S6  1  0.0  0.0  0.7  1.0
  S  S7  1  0.0  0.0  0.89  1.0
  S  S8  1  0.89  0.0  0.12  1.0
  S  S9  1  0.89  0.0  0.68  1.0
  S  S10  1  0.0  0.0  0.02  1.0
  S  S11  1  0.0  0.0  0.58  1.0

data_CaS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   18.0
_cell_angle_alpha   96.02
_cell_angle_beta   96.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaS2
_chemical_formula_sum   'Ca4 S8'
_cell_volume   254.0
_cell_formula_units_Z   4
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  0.45  0.89  0.45  1.0
  Ca  Ca1  1  0.54  0.89  0.54  1.0
  Ca  Ca2  1  0.55  0.0  0.55  1.0
  Ca  Ca3  1  0.86  0.0  0.86  1.0
  S  S4  1  0.1  0.89  0.1  1.0
  S  S5  1  0.11  0.0  0.11  1.0
  S  S6  1  0.3  0.0  0.3  1.0
  S  S7  1  0.32  0.0  0.21  1.0
  S  S8  1  0.42  0.0  0.42  1.0
  S  S9  1  0.88  0.0  0.77  1.0
  S  S10  1  0.88  0.89  0.88  1.0
  S  S11  1  0.98  0.0  0.98  1.0

Ca Ca Ca Ca S S S S S S S S
Ca Ca Ca Ca S S S S S S S S 0 11 o + o 1 3 o + o 2 4 o - o 2 8 - o o 2 10 o o o 4 10 o + o 5 7 o + o 5 10 o + + 6 9 - o o 7 9 - o o 7 10 o o + 