data_[Nb12Ga4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.4634]
_cell_length_b [8.4697]
_cell_length_c [4.4058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Nb6Ga2Mo]
_chemical_formula_sum '[Nb12 Ga4 Mo2]'
_cell_volume [315.8162]
_cell_formula_units_Z [2]
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  0.0354  0.8170  0.5000  1
  Nb  Nb1  4  0.1244  0.3196  0.0000  1
  Nb  Nb2  4  0.1748  0.9772  0.0000  1
  Ga  Ga3  4  0.2008  0.6472  0.0000  1
  Mo  Mo4  2  0.0000  0.5000  0.5000  1
]