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/m]
_cell_length_a [9.3680]
_cell_length_b [3.7297]
_cell_length_c [6.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCuSi]
_chemical_formula_sum '[Nb4 Cu4 Si4]'
_cell_volume [172.7621]
_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  0.0749  0.0000  0.3356  1.0
  Si  Si1  4  0.1578  0.5000  0.7030  1.0
  Cu  Cu2  4  0.1592  0.5000  0.0829  1.0
]