data_[Nb1In2As3]
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 [2.8702]
_cell_length_b [8.8130]
_cell_length_c [18.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbIn2As3]
_chemical_formula_sum '[Nb1 In2 As3]'
_cell_volume [468.5580]
_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  0.0764  0.0000  0.4717  1
  In  In1  2  0.6440  0.3121  0.5561  1
  As  As2  2  0.6473  0.2231  0.4086  1
  As  As3  1  0.6255  0.0000  0.5989  1
]