data_Ca(TiS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.87
_cell_length_b   7.87
_cell_length_c   7.87
_cell_angle_alpha   51.73
_cell_angle_beta   51.73
_cell_angle_gamma   51.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)4
_chemical_formula_sum   'Ca1 Ti4 S8'
_cell_volume   277.73
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.28  0.99  0.4  1.0
  Ti  Ti2  1  0.72  0.99  0.4  1.0
  Ti  Ti3  1  0.0  0.02  0.4  1.0
  Ti  Ti4  1  0.0  0.0  0.2  1.0
  S  S5  1  0.7  0.02  0.65  1.0
  S  S6  1  0.0  0.04  0.75  1.0
  S  S7  1  0.3  0.98  0.75  1.0
  S  S8  1  0.7  0.98  0.75  1.0
  S  S9  1  0.0  0.0  0.81  1.0
  S  S10  1  0.0  0.0  0.58  1.0
  S  S11  1  0.3  0.02  0.65  1.0
  S  S12  1  0.0  0.96  0.65  1.0

data_Ca(TiS2)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   7.87
_cell_angle_alpha   64.13
_cell_angle_beta   64.13
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(TiS2)4
_chemical_formula_sum   'Ca1 Ti4 S8'
_cell_volume   277.73
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.8  0.2  1.0
  Ti  Ti2  1  0.01  0.6  0.11  1.0
  Ti  Ti3  1  0.01  0.6  0.67  1.0
  Ti  Ti4  1  0.98  0.6  0.42  1.0
  S  S5  1  0.0  0.19  0.81  1.0
  S  S6  1  0.0  0.42  0.58  1.0
  S  S7  1  0.02  0.25  0.43  1.0
  S  S8  1  0.02  0.25  0.03  1.0
  S  S9  1  0.04  0.35  0.61  1.0
  S  S10  1  0.96  0.25  0.79  1.0
  S  S11  1  0.98  0.35  0.97  1.0
  S  S12  1  0.98  0.35  0.37  1.0

Ca Ti Ti Ti Ti S S S S S S S S