data_ReHgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   134.93
_cell_angle_beta   134.93
_cell_angle_gamma   65.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgPb2
_chemical_formula_sum   'Re1 Hg1 Pb2'
_cell_volume   94.04
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.21  0.0  0.42  1.0
  Pb  Pb1  1  0.0  0.0  0.84  1.0
  Pb  Pb2  1  0.0  0.21  0.42  1.0

data_ReHgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.75
_cell_angle_alpha   112.54
_cell_angle_beta   112.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReHgPb2
_chemical_formula_sum   'Re1 Hg1 Pb2'
_cell_volume   94.04
_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
  Re  Re0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.58  0.0  0.79  1.0
  Pb  Pb2  1  0.16  0.0  0.16  1.0
  Pb  Pb3  1  0.79  0.21  0.79  1.0

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