data_[Nb12As9]
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 [P6mm]
_cell_length_a [9.4194]
_cell_length_b [9.4194]
_cell_length_c [18.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Nb4As3]
_chemical_formula_sum '[Nb12 As9]'
_cell_volume [1417.1396]
_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  6  0.1707  0.3413  0.4508  1
  Nb  Nb1  3  0.0000  0.5000  0.5420  1
  Nb  Nb2  2  0.3333  0.6667  0.4762  1
  Nb  Nb3  1  0.0000  0.0000  0.5009  1
  As  As4  6  0.2113  0.4226  0.5863  1
  As  As5  3  0.0000  0.5000  0.3996  1
]