data_CaHg2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   5.0
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHg2Pb
_chemical_formula_sum   'Ca1 Hg2 Pb1'
_cell_volume   109.63
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.5  0.59  1.0
  Hg  Hg2  1  0.12  0.5  0.0  1.0
  Pb  Pb3  1  0.12  0.0  0.59  1.0

data_CaHg2Pb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.24
_cell_length_b   5.0
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaHg2Pb
_chemical_formula_sum   'Ca1 Hg2 Pb1'
_cell_volume   109.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.5  0.59  1.0
  Hg  Hg2  1  0.12  0.5  -0.0  1.0
  Pb  Pb3  1  0.12  0.0  0.59  1.0

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