data_Nb4Ni(CS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   3.32
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   102.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Ni(CS2)2
_chemical_formula_sum   'Nb4 Ni1 C2 S4'
_cell_volume   161.07
_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
  Nb  Nb0  1  0.87  0.0  0.16  1.0
  Nb  Nb1  1  0.82  0.66  0.16  1.0
  Nb  Nb2  1  0.03  0.0  0.3  1.0
  Nb  Nb3  1  0.08  0.66  0.3  1.0
  Ni  Ni4  1  0.08  0.66  0.23  1.0
  C  C5  1  0.87  0.66  0.0  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  S  S7  1  0.07  0.0  0.61  1.0
  S  S8  1  0.92  0.66  0.63  1.0
  S  S9  1  0.83  0.0  0.85  1.0
  S  S10  1  0.98  0.66  0.83  1.0

data_Nb4Ni(CS2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.74
_cell_length_c   8.66
_cell_angle_alpha   102.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Ni(CS2)2
_chemical_formula_sum   'Nb4 Ni1 C2 S4'
_cell_volume   161.07
_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
  Nb  Nb0  1  0.0  0.13  0.84  1.0
  Nb  Nb1  1  0.0  0.97  0.7  1.0
  Nb  Nb2  1  0.34  0.18  0.84  1.0
  Nb  Nb3  1  0.34  0.92  0.7  1.0
  Ni  Ni4  1  0.34  0.92  0.77  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  C  C6  1  0.34  0.13  0.0  1.0
  S  S7  1  0.0  0.17  0.15  1.0
  S  S8  1  0.0  0.93  0.39  1.0
  S  S9  1  0.34  0.02  0.17  1.0
  S  S10  1  0.34  0.08  0.37  1.0

Nb Nb Nb Nb Ni C C S S S S