data_HgB2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   4.12
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   95.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Pb
_chemical_formula_sum   'Hg1 B2 Pb1'
_cell_volume   85.57
_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
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.32  0.06  0.78  1.0
  B  B1  1  0.89  0.06  0.74  1.0
  Pb  Pb3  1  0.61  0.0  0.76  1.0

data_HgB2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.12
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   95.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB2Pb
_chemical_formula_sum   'Hg1 B2 Pb1'
_cell_volume   85.57
_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
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.32  0.06  0.78  1.0
  B  B2  1  0.89  0.06  0.74  1.0
  Pb  Pb3  1  0.61  0.0  0.76  1.0

Hg B B Pb
Hg B B Pb 0 2 - o - 0 1 o o - 1 3 o o o 2 3 o o o 