data_[Li6Tl1Bi1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5585]
_cell_length_b [4.5585]
_cell_length_c [6.7320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li6TlBi]
_chemical_formula_sum '[Li6 Tl1 Bi1]'
_cell_volume [139.8921]
_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
[
  Li  Li0  4  0.0000  0.5000  0.2492  1
  Li  Li1  1  0.0000  0.0000  0.5000  1
  Li  Li2  1  0.5000  0.5000  0.0000  1
  Tl  Tl3  1  0.0000  0.0000  0.0000  1
  Bi  Bi4  1  0.5000  0.5000  0.5000  1
]