data_Mg3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   143.55
_cell_angle_beta   130.36
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Pb
_chemical_formula_sum   'Mg3 Pb1'
_cell_volume   98.3
_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  Mg0  1  0.89  0.0  0.56  1.0
  Mg  Mg1  1  0.0  0.53  0.58  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.14  1.0

data_Mg3Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   5.07
_cell_length_c   6.03
_cell_angle_alpha   114.82
_cell_angle_beta   108.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Pb
_chemical_formula_sum   'Mg3 Pb1'
_cell_volume   98.3
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.33  0.44  0.33  1.0
  Mg  Mg2  1  0.42  0.95  0.95  1.0
  Pb  Pb3  1  0.86  0.86  0.86  1.0

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