data_MgHg2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   131.56
_cell_angle_beta   131.56
_cell_angle_gamma   70.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgHg2Pb
_chemical_formula_sum   'Mg1 Hg2 Pb1'
_cell_volume   101.47
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.34  0.32  1.0
  Hg  Hg1  1  0.34  0.0  0.32  1.0
  Pb  Pb3  1  0.0  0.0  0.64  1.0

data_MgHg2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   125.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgHg2Pb
_chemical_formula_sum   'Mg2 Hg4 Pb2'
_cell_volume   202.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  4  0.33  0.33  0.98  1.0
  Pb  Pb2  2  0.0  0.0  0.64  1.0

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