data_[Nb4Cu4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.1307]
_cell_length_b [4.7656]
_cell_length_c [5.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbCuSi]
_chemical_formula_sum '[Nb4 Cu4 Si4]'
_cell_volume [179.7996]
_cell_formula_units_Z [4]
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  0.1741  0.8864  0.0175  1
  Cu  Cu1  4  0.1615  0.0623  0.4961  1
  Si  Si2  2  0.0000  0.3805  0.0000  1
  Si  Si3  2  0.0000  0.5955  0.5000  1
]