data_HgPbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPbSe
_chemical_formula_sum   'Hg1 Pb1 Se1'
_cell_volume   96.9
_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  1.0  0.51  0.9  1.0
  Pb  Pb1  1  0.17  0.25  0.24  1.0
  Se  Se2  1  0.0  0.0  0.72  1.0

data_HgPbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgPbSe
_chemical_formula_sum   'Hg1 Pb1 Se1'
_cell_volume   96.9
_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  1.0  0.51  0.9  1.0
  Pb  Pb1  1  0.17  0.25  0.24  1.0
  Se  Se2  1  0.0  0.0  0.72  1.0

Hg Pb Se
Hg Pb Se 0 2 + + o 0 2 + o o 0 1 + o + 1 2 o o o 