data_Mg2Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   51.4
_cell_angle_beta   51.4
_cell_angle_gamma   51.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Pb3
_chemical_formula_sum   'Mg4 Pb6'
_cell_volume   285.48
_cell_formula_units_Z   2
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  0.9  1.0
  Mg  Mg1  1  0.0  0.0  0.14  1.0
  Mg  Mg2  1  0.0  0.0  0.56  1.0
  Mg  Mg3  1  0.0  0.0  0.79  1.0
  Pb  Pb4  1  0.98  0.51  0.07  1.0
  Pb  Pb5  1  0.44  0.5  0.07  1.0
  Pb  Pb6  1  0.58  1.0  0.07  1.0
  Pb  Pb7  1  0.42  0.0  0.62  1.0
  Pb  Pb8  1  0.56  0.5  0.62  1.0
  Pb  Pb9  1  0.02  0.49  0.62  1.0

data_Mg2Pb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   7.97
_cell_angle_alpha   64.3
_cell_angle_beta   64.3
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Mg2Pb3
_chemical_formula_sum   'Mg4 Pb6'
_cell_volume   285.48
_cell_formula_units_Z   2
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
  Mg  Mg0  2  0.0  0.06  0.44  1.0
  Mg  Mg1  2  0.0  0.29  0.21  1.0
  Pb  Pb2  2  0.0  0.78  0.3  1.0
  Pb  Pb3  2  0.49  0.78  0.21  1.0
  Pb  Pb4  2  0.5  0.22  0.34  1.0

Mg Mg Mg Mg Pb Pb Pb Pb Pb Pb
Mg Mg Mg Mg Pb Pb Pb Pb Pb Pb 0 3 o o o 0 1 o o + 0 4 - - + 0 5 o - + 0 5 - o + 0 6 - - + 0 7 o o o 0 8 - o o 0 9 o o o 1 4 - o o 1 5 o - o 1 5 - o o 1 7 o o - 1 9 o o - 1 9 o - o 2 3 o o o 2 4 - o o 2 4 - - + 2 6 - - + 2 8 o - o 2 8 - o o 2 9 o - o 3 4 - - + 3 5 o - + 3 6 - - + 3 7 o o o 3 8 o - o 3 8 - o o 3 9 o o o 4 8 o o o 4 8 + o - 4 6 o o o 4 6 + - o 4 9 + o - 4 5 + o o 5 6 o - o 5 9 o o o 5 9 + o - 5 7 o o o 5 7 o + - 5 8 o o - 6 8 o + - 6 8 o o o 7 9 o o o 7 9 + - o 7 8 o - o 8 9 + o o 