data_[Na16Bi4As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.3603]
_cell_length_b [7.2251]
_cell_length_c [16.3475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na8Bi2As]
_chemical_formula_sum '[Na16 Bi4 As2]'
_cell_volume [633.1260]
_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
[
  Na  Na0  8  0.0000  0.2416  0.6360  1.0
  Na  Na1  4  0.0000  0.0000  0.1895  1.0
  Na  Na2  4  0.0000  0.2448  0.0000  1.0
  Bi  Bi3  4  0.0000  0.5000  0.1811  1.0
  As  As4  2  0.0000  0.5000  0.5000  1.0
]