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 [Cm]
_cell_length_a [8.0958]
_cell_length_b [4.8854]
_cell_length_c [4.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbCuSi]
_chemical_formula_sum '[Nb4 Cu4 Si4]'
_cell_volume [179.5325]
_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  2  0.0073  0.0000  0.1506  1
  Nb  Nb1  2  0.1374  0.5000  0.9416  1
  Cu  Cu2  4  0.3159  0.2558  0.5531  1
  Si  Si3  2  0.0968  0.0000  0.7003  1
  Si  Si4  2  0.3621  0.0000  0.1515  1
]