data_[Nb4V8Mo12]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.6008]
_cell_length_b [10.5249]
_cell_length_c [4.8551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbV2Mo3]
_chemical_formula_sum '[Nb4 V8 Mo12]'
_cell_volume [388.3961]
_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  0.0000  0.0670  0.4105  1
  V  V1  8  0.1600  0.4399  0.0382  1
  Mo  Mo2  8  0.1685  0.3114  0.5054  1
  Mo  Mo3  4  0.0000  0.2100  0.9602  1
]