data_[Nb3In1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.6822]
_cell_length_b [3.4645]
_cell_length_c [18.9875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3InAs3]
_chemical_formula_sum '[Nb3 In1 As3]'
_cell_volume [439.5688]
_cell_formula_units_Z [1]
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  1  0.4898  0.0000  0.4660  1
  Nb  Nb1  1  0.7238  0.5000  0.5553  1
  Nb  Nb2  1  0.9816  0.0000  0.4711  1
  In  In3  1  0.2679  0.5000  0.5697  1
  As  As4  1  0.2331  0.5000  0.4098  1
  As  As5  1  0.7408  0.5000  0.4091  1
  As  As6  1  0.9567  0.0000  0.6191  1
]