data_[Na2Bi6]
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
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.5519]
_cell_length_b [18.1563]
_cell_length_c [15.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaBi3]
_chemical_formula_sum '[Na2 Bi6]'
_cell_volume [1016.1524]
_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  2  0.0000  0.0001  0.5900  1
  Bi  Bi1  2  0.5000  0.0053  0.7720  1
  Bi  Bi2  2  0.5000  0.0830  0.4336  1
  Bi  Bi3  2  0.5000  0.0869  0.9386  1
]