data_MgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPb2
_chemical_formula_sum   'Mg2 Pb4'
_cell_volume   171.35
_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  0.09  0.73  1.0
  Mg  Mg1  1  0.67  0.54  0.19  1.0
  Pb  Pb2  1  0.0  0.0  0.46  1.0
  Pb  Pb3  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.0  0.09  0.19  1.0
  Pb  Pb5  1  0.67  0.54  0.73  1.0

data_MgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPb2
_chemical_formula_sum   'Mg2 Pb4'
_cell_volume   171.35
_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  0.09  0.73  1.0
  Mg  Mg1  1  0.67  0.54  0.19  1.0
  Pb  Pb2  1  -0.0  0.09  0.19  1.0
  Pb  Pb3  1  0.0  0.0  0.0  1.0
  Pb  Pb4  1  0.0  0.0  0.46  1.0
  Pb  Pb5  1  0.67  0.54  0.73  1.0

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