data_[Nb6Cu6]
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
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.5645]
_cell_length_b [2.7156]
_cell_length_c [9.3147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NbCu]
_chemical_formula_sum '[Nb6 Cu6]'
_cell_volume [191.3453]
_cell_formula_units_Z [6]
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  0.1735  0.3785  0.3716  1
  Nb  Nb1  2  0.0000  0.2911  0.8680  1
  Cu  Cu2  4  0.1684  0.8861  0.6273  1
  Cu  Cu3  2  0.0000  0.8188  0.1361  1
]