data_TlHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   146.47
_cell_angle_beta   128.31
_cell_angle_gamma   63.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgBi
_chemical_formula_sum   'Tl1 Hg1 Bi1'
_cell_volume   88.5
_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  0.0  0.37  1.0
  Hg  Hg1  1  0.0  0.0  0.72  1.0
  Bi  Bi0  1  0.0  0.0  0.07  1.0

data_TlHgBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.15
_cell_length_c   5.91
_cell_angle_alpha   115.85
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgBi
_chemical_formula_sum   'Tl1 Hg1 Bi1'
_cell_volume   88.5
_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  0.63  0.63  0.63  1.0
  Hg  Hg1  1  0.28  0.28  0.28  1.0
  Bi  Bi2  1  0.93  0.93  0.93  1.0

Tl Hg Bi
Tl Hg Bi 0 2 o o o 0 1 o o o 1 2 o o + 