data_Ga2HgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   142.14
_cell_angle_beta   128.37
_cell_angle_gamma   65.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2HgPb
_chemical_formula_sum   'Ga2 Hg1 Pb1'
_cell_volume   98.14
_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
  Ga  Ga0  1  0.92  0.0  0.37  1.0
  Ga  Ga1  1  0.0  0.58  0.6  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.97  1.0

data_Ga2HgPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.15
_cell_length_c   5.91
_cell_angle_alpha   115.82
_cell_angle_beta   108.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2HgPb
_chemical_formula_sum   'Ga2 Hg1 Pb1'
_cell_volume   98.14
_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
  Ga  Ga0  1  0.0  0.37  0.45  1.0
  Ga  Ga1  1  0.42  0.02  0.02  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.97  0.97  1.0

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