data_TaHgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHgPb2
_chemical_formula_sum   'Ta1 Hg1 Pb2'
_cell_volume   107.14
_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  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.66  1.0
  Pb  Pb1  1  0.98  0.0  0.91  1.0
  Pb  Pb2  1  0.98  0.0  0.42  1.0

data_TaHgPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   3.96
_cell_length_c   11.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaHgPb2
_chemical_formula_sum   'Ta2 Hg2 Pb4'
_cell_volume   214.27
_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'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+1/2, y+1/2, 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  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.66  1.0
  Pb  Pb2  2  0.49  0.5  0.42  1.0
  Pb  Pb3  2  0.49  0.5  0.91  1.0

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