data_Tl2NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   7.18
_cell_angle_alpha   152.95
_cell_angle_beta   142.26
_cell_angle_gamma   47.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiBi
_chemical_formula_sum   'Tl2 Ni1 Bi1'
_cell_volume   102.65
_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
  Tl  Tl2  1  0.0  0.32  0.7  1.0
  Tl  Tl3  1  0.0  0.0  0.39  1.0
  Ni  Ni1  1  0.0  0.0  0.68  1.0
  Bi  Bi0  1  0.0  0.32  0.98  1.0

data_Tl2NiBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.64
_cell_length_c   7.18
_cell_angle_alpha   108.87
_cell_angle_beta   103.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiBi
_chemical_formula_sum   'Tl2 Ni1 Bi1'
_cell_volume   102.65
_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
  Tl  Tl0  1  0.0  0.39  0.39  1.0
  Tl  Tl1  1  0.68  0.38  0.38  1.0
  Ni  Ni2  1  0.0  0.68  0.68  1.0
  Bi  Bi3  1  0.68  0.66  0.66  1.0

Tl Tl Ni Bi
Tl Tl Ni Bi 0 1 o o o 2 3 o o o 