data_[Nb4Cr2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4490]
_cell_length_b [6.5754]
_cell_length_c [6.4764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nb2CrS4]
_chemical_formula_sum '[Nb4 Cr2 S8]'
_cell_volume [266.0321]
_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  2  0.0232  0.2500  0.6853  1
  Nb  Nb1  2  0.4288  0.7500  0.3116  1
  Cr  Cr2  2  0.2024  0.2500  0.2399  1
  S  S3  4  0.2522  0.0047  0.5064  1
  S  S4  2  0.1283  0.7500  0.0084  1
  S  S5  2  0.3648  0.2500  0.9590  1
]