data_TlHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Bi
_chemical_formula_sum   'Tl1 Hg2 Bi1'
_cell_volume   119.6
_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  Tl3  1  0.0  0.0  0.34  1.0
  Hg  Hg1  1  0.0  0.0  0.47  1.0
  Hg  Hg2  1  0.14  0.0  0.04  1.0
  Bi  Bi0  1  0.14  0.0  0.64  1.0

data_TlHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   10.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHg2Bi
_chemical_formula_sum   'Tl1 Hg2 Bi1'
_cell_volume   119.6
_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  0.0  0.34  1.0
  Hg  Hg1  1  0.0  0.0  0.47  1.0
  Hg  Hg2  1  0.14  0.0  0.04  1.0
  Bi  Bi3  1  0.14  0.0  0.64  1.0

Tl Hg Hg Bi
Tl Hg Hg Bi 0 1 o o o 0 2 o o o 1 3 o o o 2 2 o + o 2 2 + o o 