data_HgPPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   138.19
_cell_angle_beta   138.19
_cell_angle_gamma   60.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPb2
_chemical_formula_sum   'Hg1 P1 Pb2'
_cell_volume   106.26
_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  0.22  0.69  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.22  0.0  0.69  1.0
  Pb  Pb3  1  0.0  0.0  0.38  1.0

data_HgPPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   6.23
_cell_angle_alpha   110.9
_cell_angle_beta   110.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPPb2
_chemical_formula_sum   'Hg1 P1 Pb2'
_cell_volume   106.26
_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  0.47  0.69  0.47  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.38  0.38  0.38  1.0
  Pb  Pb3  1  0.69  0.47  0.47  1.0

Hg P Pb Pb