data_[Nb12B4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4232]
_cell_length_b [10.6143]
_cell_length_c [8.4810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nb3BAs]
_chemical_formula_sum '[Nb12 B4 As4]'
_cell_volume [308.1587]
_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  8  0.0000  0.1354  0.0578  1
  Nb  Nb1  4  0.0000  0.4415  0.2500  1
  B  B2  4  0.0000  0.5000  0.0000  1
  As  As3  4  0.0000  0.2447  0.7500  1
]