data_TaHgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgBi2
_chemical_formula_sum   'Ta1 Hg1 Bi2'
_cell_volume   107.53
_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
  Ta  Ta3  1  0.0  0.0  0.8  1.0
  Hg  Hg2  1  0.57  0.08  0.41  1.0
  Bi  Bi0  1  0.57  0.08  0.69  1.0
  Bi  Bi1  1  0.0  0.0  0.63  1.0

data_TaHgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgBi2
_chemical_formula_sum   'Ta1 Hg1 Bi2'
_cell_volume   107.53
_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
  Ta  Ta0  1  0.0  0.0  0.8  1.0
  Hg  Hg1  1  0.57  0.08  0.41  1.0
  Bi  Bi2  1  0.0  0.0  0.63  1.0
  Bi  Bi3  1  0.57  0.08  0.69  1.0

Ta Hg Bi Bi
Ta Hg Bi Bi 0 2 - o o 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 2 3 + o o 