data_[Nb8V12Ga20]
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 [Ibam]
_cell_length_a [9.9431]
_cell_length_b [12.7870]
_cell_length_c [5.1639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nb2V3Ga5]
_chemical_formula_sum '[Nb8 V12 Ga20]'
_cell_volume [656.5473]
_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  8  0.1279  0.2094  0.5000  1
  V  V1  8  0.0771  0.3354  0.0000  1
  V  V2  4  0.0000  0.0000  0.2500  1
  Ga  Ga3  8  0.1381  0.1485  0.0000  1
  Ga  Ga4  8  0.2465  0.5000  0.2500  1
  Ga  Ga5  4  0.0000  0.5000  0.2500  1
]