data_TlNiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   6.97
_cell_length_c   3.3
_cell_angle_alpha   76.91
_cell_angle_beta   75.81
_cell_angle_gamma   27.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiBi
_chemical_formula_sum   'Tl1 Ni1 Bi1'
_cell_volume   71.59
_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  0.28  0.38  0.21  1.0
  Ni  Ni1  1  0.28  0.38  0.55  1.0
  Bi  Bi0  1  0.28  0.38  0.61  1.0

data_TlNiBi
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.3
_cell_length_b   13.18
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   TlNiBi
_chemical_formula_sum   'Tl2 Ni2 Bi2'
_cell_volume   143.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.0  0.51  1.0
  Ni  Ni1  2  0.0  0.0  0.17  1.0
  Bi  Bi2  2  0.0  0.0  0.11  1.0

Tl Ni Bi