data_[Nb10Cu8Si8]
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 [I4/m]
_cell_length_a [10.2453]
_cell_length_b [10.2453]
_cell_length_c [3.6127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Nb5(CuSi)4]
_chemical_formula_sum '[Nb10 Cu8 Si8]'
_cell_volume [379.2123]
_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  8  0.1292  0.1958  0.0000  1.0
  Nb  Nb1  2  0.0000  0.0000  0.5000  1.0
  Si  Si2  8  0.0591  0.7474  0.5000  1.0
  Cu  Cu3  8  0.0821  0.6037  0.0000  1.0
]