data_[Nb3Al1Cr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8733]
_cell_length_b [4.8733]
_cell_length_c [8.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3AlCr8]
_chemical_formula_sum '[Nb3 Al1 Cr8]'
_cell_volume [164.6248]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0639  1.0
  Nb  Nb1  1  0.6667  0.3333  0.5571  1.0
  Nb  Nb2  1  0.6667  0.3333  0.9396  1.0
  Al  Al3  1  0.0000  0.0000  0.4365  1.0
  Cr  Cr4  3  0.1629  0.3257  0.7482  1.0
  Cr  Cr5  3  0.5021  0.0042  0.2521  1.0
  Cr  Cr6  1  0.3333  0.6667  0.0011  1.0
  Cr  Cr7  1  0.3333  0.6667  0.5009  1.0
]