data_[Nb4V12As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4693]
_cell_length_b [3.2522]
_cell_length_c [10.9134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbV3As]
_chemical_formula_sum '[Nb4 V12 As4]'
_cell_volume [300.5957]
_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  0.1485  0.2500  0.9909  1
  V  V1  4  0.0606  0.2500  0.5879  1
  V  V2  4  0.0874  0.7500  0.7729  1
  V  V3  4  0.1542  0.7500  0.1969  1
  As  As4  4  0.1514  0.2500  0.3698  1
]