data_Cs2Ni3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   15.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Ni3S4
_chemical_formula_sum   'Cs4 Ni6 S8'
_cell_volume   469.11
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.0  0.41  0.08  1.0
  Cs  Cs1  1  0.95  0.71  0.32  1.0
  Cs  Cs2  1  0.95  0.71  0.44  1.0
  Cs  Cs3  1  0.0  0.41  0.2  1.0
  Ni  Ni4  1  0.52  0.26  0.88  1.0
  Ni  Ni5  1  0.95  0.41  0.64  1.0
  Ni  Ni6  1  0.43  0.85  0.64  1.0
  Ni  Ni7  1  0.0  0.7  0.88  1.0
  Ni  Ni8  1  0.48  0.85  0.64  1.0
  Ni  Ni9  1  0.48  0.26  0.88  1.0
  S  S10  1  0.0  0.41  0.31  1.0
  S  S11  1  0.95  0.71  0.07  1.0
  S  S12  1  0.95  0.71  0.22  1.0
  S  S13  1  0.0  0.41  0.46  1.0
  S  S14  1  0.0  0.0  0.23  1.0
  S  S15  1  0.0  0.0  0.47  1.0
  S  S16  1  0.0  0.0  0.05  1.0
  S  S17  1  0.0  0.0  0.29  1.0

data_Cs2Ni3S4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   15.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Ni3S4
_chemical_formula_sum   'Cs4 Ni6 S8'
_cell_volume   469.11
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.0  0.41  0.08  1.0
  Cs  Cs1  1  0.0  0.41  0.2  1.0
  Cs  Cs2  1  0.95  0.71  0.32  1.0
  Cs  Cs3  1  0.95  0.71  0.44  1.0
  Ni  Ni4  1  0.0  0.7  0.88  1.0
  Ni  Ni5  1  0.43  0.85  0.64  1.0
  Ni  Ni6  1  0.48  0.85  0.64  1.0
  Ni  Ni7  1  0.48  0.26  0.88  1.0
  Ni  Ni8  1  0.52  0.26  0.88  1.0
  Ni  Ni9  1  0.95  0.41  0.64  1.0
  S  S10  1  0.0  0.0  0.05  1.0
  S  S11  1  0.0  0.0  0.23  1.0
  S  S12  1  0.0  0.0  0.29  1.0
  S  S13  1  0.0  0.0  0.47  1.0
  S  S14  1  0.0  0.41  0.31  1.0
  S  S15  1  0.0  0.41  0.46  1.0
  S  S16  1  0.95  0.71  0.07  1.0
  S  S17  1  0.95  0.71  0.22  1.0

Cs Cs Cs Cs Ni Ni Ni Ni Ni Ni S S S S S S S S