data_Mg5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Pb
_chemical_formula_sum   'Mg5 Pb1'
_cell_volume   142.2
_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  0.28  0.35  0.0  1.0
  Mg  Mg1  1  0.28  0.58  0.26  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.28  0.42  0.26  1.0
  Mg  Mg4  1  0.28  0.65  0.0  1.0
  Pb  Pb5  1  0.28  0.0  0.26  1.0

data_Mg5Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.57
_cell_length_c   7.25
_cell_angle_alpha   108.35
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Pb
_chemical_formula_sum   'Mg5 Pb1'
_cell_volume   142.2
_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  0.35  0.63  1.0
  Mg  Mg1  1  -0.0  0.65  0.94  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.26  0.42  0.7  1.0
  Mg  Mg4  1  0.26  0.58  0.86  1.0
  Pb  Pb5  1  0.26  0.0  0.28  1.0

Mg Mg Mg Mg Mg Pb
Mg Mg Mg Mg Mg Pb 0 2 o o o 0 3 o o o 0 5 o o o 1 4 o o o 1 3 o o o 1 5 o + o 2 5 o o o 3 5 o o o 4 5 o + o 