data_[Nb2Cu2Si2]
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 [P1]
_cell_length_a [4.6003]
_cell_length_b [4.8309]
_cell_length_c [4.9608]
_cell_angle_alpha [61.1085]
_cell_angle_beta [69.5911]
_cell_angle_gamma [71.9480]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbCuSi]
_chemical_formula_sum '[Nb2 Cu2 Si2]'
_cell_volume [89.1123]
_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  1  0.2343  0.1930  0.5315  1
  Nb  Nb1  1  0.9806  0.5761  0.9026  1
  Si  Si2  1  0.4061  0.6886  0.0132  1
  Si  Si3  1  0.5708  0.6256  0.4785  1
  Cu  Cu4  1  0.5776  0.1513  0.9442  1
  Cu  Cu5  1  0.9664  0.9435  0.2665  1
]