data_[Nb3Si12Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.7221]
_cell_length_b [13.1368]
_cell_length_c [4.7372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbSi4Mo]
_chemical_formula_sum '[Nb3 Si12 Mo3]'
_cell_volume [255.1795]
_cell_formula_units_Z [3]
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  0.7500  0.5000  1.0
  Nb  Nb1  1  0.5000  0.4164  0.5000  1.0
  Nb  Nb2  1  0.5000  0.9171  0.5000  1.0
  Si  Si3  2  0.1578  0.0842  0.3240  1.0
  Si  Si4  2  0.1599  0.4166  0.8362  1.0
  Si  Si5  2  0.1620  0.5833  0.3209  1.0
  Si  Si6  2  0.1636  0.9177  0.8432  1.0
  Si  Si7  2  0.3204  0.7490  0.1585  1.0
  Si  Si8  2  0.3237  0.2491  0.1595  1.0
  Mo  Mo9  1  0.0000  0.2494  0.5000  1.0
  Mo  Mo10  1  0.5000  0.0840  0.0000  1.0
  Mo  Mo11  1  0.5000  0.5832  0.0000  1.0
]