data_[Nb1Cr3Cu2S8]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9316]
_cell_length_b [3.4544]
_cell_length_c [11.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbCr3(CuS4)2]
_chemical_formula_sum '[Nb1 Cr3 Cu2 S8]'
_cell_volume [236.2073]
_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  0.4724  0.5000  0.7471  1.0
  Cr  Cr1  1  0.0322  0.0000  0.7529  1.0
  Cr  Cr2  1  0.5132  0.5000  0.2604  1.0
  Cr  Cr3  1  0.9802  0.0000  0.2401  1.0
  Cu  Cu4  1  0.4920  0.5000  0.0068  1.0
  Cu  Cu5  1  0.9956  0.0000  0.4931  1.0
  S  S6  1  0.1582  0.5000  0.3588  1.0
  S  S7  1  0.1621  0.5000  0.8825  1.0
  S  S8  1  0.3322  0.0000  0.6123  1.0
  S  S9  1  0.3351  0.0000  0.1394  1.0
  S  S10  1  0.6680  0.0000  0.3734  1.0
  S  S11  1  0.6833  0.0000  0.8681  1.0
  S  S12  1  0.8235  0.5000  0.1280  1.0
  S  S13  1  0.8519  0.5000  0.6371  1.0
]