data_[Na2Tl12Bi6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4807]
_cell_length_b [5.3262]
_cell_length_c [12.4233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na(Tl2Bi)3]
_chemical_formula_sum '[Na2 Tl12 Bi6]'
_cell_volume [694.1698]
_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  0.3610  0.2500  0.2518  1
  Tl  Tl1  2  0.1000  0.7500  0.8402  1
  Tl  Tl2  2  0.1128  0.7500  0.5485  1
  Tl  Tl3  2  0.1724  0.7500  0.2076  1
  Tl  Tl4  2  0.3614  0.2500  0.9509  1
  Tl  Tl5  2  0.3821  0.7500  0.4831  1
  Tl  Tl6  2  0.4233  0.2500  0.6736  1
  Bi  Bi7  2  0.1016  0.2500  0.9976  1
  Bi  Bi8  2  0.1693  0.2500  0.4047  1
  Bi  Bi9  2  0.3762  0.7500  0.8005  1
]