data_[Nb8Cr8Fe8]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [7.8577]
_cell_length_b [4.8344]
_cell_length_c [8.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NbCrFe]
_chemical_formula_sum '[Nb8 Cr8 Fe8]'
_cell_volume [322.3413]
_cell_formula_units_Z [8]
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  0.1915  0.0000  0.6662  1.0
  Nb  Nb1  4  0.3138  0.0000  0.3353  1.0
  Cr  Cr2  4  0.0000  0.2468  0.4144  1.0
  Cr  Cr3  4  0.2575  0.0000  0.0015  1.0
  Fe  Fe4  4  0.5000  0.2461  0.5840  1.0
  Fe  Fe5  2  0.0000  0.0000  0.1716  1.0
  Fe  Fe6  2  0.5000  0.0000  0.8255  1.0
]