data_[Ba3Tl7Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.3419]
_cell_length_b [4.7717]
_cell_length_c [17.5112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba3Tl7Bi2]
_chemical_formula_sum '[Ba3 Tl7 Bi2]'
_cell_volume [441.5779]
_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
[
  Ba  Ba0  2  0.1806  0.0000  0.3525  1
  Ba  Ba1  1  0.5000  0.5000  0.0000  1
  Tl  Tl2  2  0.0808  0.5000  0.1548  1
  Tl  Tl3  2  0.2688  0.5000  0.5397  1
  Tl  Tl4  2  0.4230  0.0000  0.8463  1
  Tl  Tl5  1  0.0000  0.0000  0.0000  1
  Bi  Bi6  2  0.3524  0.5000  0.7212  1
]