data_[Nb4Pt2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Pt  2.2800  1.3500  0.8050
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3237]
_cell_length_b [3.2933]
_cell_length_c [10.5261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2PtS6]
_chemical_formula_sum '[Nb4 Pt2 S12]'
_cell_volume [397.0161]
_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
[
  Nb  Nb0  4  0.1792  0.5000  0.2921  1.0
  Pt  Pt1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.0186  0.0000  0.2348  1.0
  S  S3  4  0.1709  0.5000  0.5363  1.0
  S  S4  4  0.2056  0.0000  0.1327  1.0
]