data_[Nb16Cr4Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9456]
_cell_length_b [9.9456]
_cell_length_c [4.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nb4CrSi3]
_chemical_formula_sum '[Nb16 Cr4 Si12]'
_cell_volume [489.6345]
_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  16  0.0805  0.2207  0.5000  1
  Cr  Cr1  4  0.0000  0.5000  0.2500  1
  Si  Si2  8  0.1540  0.3460  0.0000  1
  Si  Si3  4  0.0000  0.0000  0.2500  1
]