data_[Nb4V12Ga8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7880]
_cell_length_b [4.2790]
_cell_length_c [8.8103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbV3Ga2]
_chemical_formula_sum '[Nb4 V12 Ga8]'
_cell_volume [357.3106]
_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  4  0.0879  0.0000  0.9640  1.0
  V  V1  4  0.0732  0.5000  0.6969  1.0
  V  V2  4  0.0796  0.0000  0.4386  1.0
  V  V3  4  0.2384  0.5000  0.6297  1.0
  Ga  Ga4  4  0.1009  0.5000  0.2391  1.0
  Ga  Ga5  4  0.2277  0.0000  0.8323  1.0
]