data_[Nb4V6As4]
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 [C2/m]
_cell_length_a [9.7353]
_cell_length_b [3.4376]
_cell_length_c [6.9285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2V3As2]
_chemical_formula_sum '[Nb4 V6 As4]'
_cell_volume [217.0439]
_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  0.1049  0.0000  0.7565  1.0
  V  V1  4  0.1301  0.5000  0.4401  1.0
  V  V2  2  0.0000  0.5000  0.0000  1.0
  As  As3  4  0.1739  0.0000  0.2046  1.0
]