data_[Nb3V3Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.6859]
_cell_length_b [12.9978]
_cell_length_c [4.7065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NbVSi4]
_chemical_formula_sum '[Nb3 V3 Si12]'
_cell_volume [249.1877]
_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  0.7506  0.5000  1.0
  Nb  Nb1  1  0.5000  0.4144  0.5000  1.0
  Nb  Nb2  1  0.5000  0.9184  0.5000  1.0
  V  V3  1  0.0000  0.2505  0.5000  1.0
  V  V4  1  0.5000  0.0849  0.0000  1.0
  V  V5  1  0.5000  0.5811  0.0000  1.0
  Si  Si6  2  0.1558  0.0878  0.3234  1.0
  Si  Si7  2  0.1571  0.5818  0.3156  1.0
  Si  Si8  2  0.1634  0.4151  0.8377  1.0
  Si  Si9  2  0.1645  0.9214  0.8444  1.0
  Si  Si10  2  0.3202  0.2469  0.1533  1.0
  Si  Si11  2  0.3234  0.7470  0.1567  1.0
]