data_[Nb2Cu8S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [7.4745]
_cell_length_b [7.4745]
_cell_length_c [6.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [NbCu4S5]
_chemical_formula_sum '[Nb2 Cu8 S10]'
_cell_volume [347.2935]
_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  0.0000  0.9373  1
  Cu  Cu1  8  0.1614  0.2700  0.4245  1
  S  S2  8  0.0675  0.2961  0.0754  1
  S  S3  2  0.0000  0.0000  0.5530  1
]