data_[Nb4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4518]
_cell_length_b [3.4178]
_cell_length_c [7.8850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3863]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbAs2]
_chemical_formula_sum '[Nb4 As8]'
_cell_volume [221.9445]
_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  0.1569  0.0000  0.1961  1.0
  As  As1  4  0.0949  0.5000  0.8932  1.0
  As  As2  4  0.1415  0.0000  0.5286  1.0
]