data_[Nb2Cr6Cu4S16]
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 [C2]
_cell_length_a [11.9322]
_cell_length_b [7.1090]
_cell_length_c [6.9566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbCr3(CuS4)2]
_chemical_formula_sum '[Nb2 Cr6 Cu4 S16]'
_cell_volume [490.9062]
_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  0.0000  0.6012  0.0000  1.0
  Cr  Cr1  4  0.2472  0.3839  0.0039  1.0
  Cr  Cr2  2  0.0000  0.6307  0.5000  1.0
  Cu  Cu3  4  0.1271  0.1153  0.3772  1.0
  S  S4  4  0.0022  0.3802  0.7424  1.0
  S  S5  4  0.0119  0.8638  0.7579  1.0
  S  S6  4  0.2411  0.6277  0.7600  1.0
  S  S7  4  0.2471  0.6381  0.2316  1.0
]