data_[Nb6As8]
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 [Pmma]
_cell_length_a [4.8927]
_cell_length_b [20.8668]
_cell_length_c [8.3394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Nb3As4]
_chemical_formula_sum '[Nb6 As8]'
_cell_volume [851.4141]
_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  0.2500  0.3891  0.8876  1
  Nb  Nb1  2  0.2500  0.5000  0.7086  1
  As  As2  4  0.2500  0.3594  0.1911  1
  As  As3  2  0.0000  0.5000  0.0000  1
  As  As4  2  0.2500  0.5000  0.3882  1
]