data_Mg4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Pb
_chemical_formula_sum   'Mg16 Pb4'
_cell_volume   532.55
_cell_formula_units_Z   4
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  0.41  0.41  0.41  1.0
  Mg  Mg1  1  0.31  0.69  0.69  1.0
  Mg  Mg2  1  0.69  0.31  0.69  1.0
  Mg  Mg3  1  0.69  0.69  0.31  1.0
  Mg  Mg4  1  0.0  0.0  0.65  1.0
  Mg  Mg5  1  0.0  0.0  0.56  1.0
  Mg  Mg6  1  0.0  0.65  0.0  1.0
  Mg  Mg7  1  0.0  0.56  0.0  1.0
  Mg  Mg8  1  0.65  0.0  0.0  1.0
  Mg  Mg9  1  0.56  0.0  0.0  1.0
  Mg  Mg10  1  0.11  0.0  0.55  1.0
  Mg  Mg11  1  0.0  0.11  0.55  1.0
  Mg  Mg12  1  0.0  0.55  0.11  1.0
  Mg  Mg13  1  0.11  0.55  0.0  1.0
  Mg  Mg14  1  0.55  0.11  0.0  1.0
  Mg  Mg15  1  0.55  0.0  0.11  1.0
  Pb  Pb16  1  0.7  0.7  0.7  1.0
  Pb  Pb17  1  0.6  0.4  0.4  1.0
  Pb  Pb18  1  0.4  0.6  0.4  1.0
  Pb  Pb19  1  0.4  0.4  0.6  1.0

data_Mg4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.44
_cell_length_b   14.44
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg4Pb
_chemical_formula_sum   'Mg48 Pb12'
_cell_volume   1597.64
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.0  0.45  0.55  1.0
  Mg  Mg1  9  0.04  0.52  0.52  1.0
  Mg  Mg2  9  0.07  0.54  0.23  1.0
  Mg  Mg3  9  0.1  0.55  0.55  1.0
  Mg  Mg4  3  0.0  0.0  0.41  1.0
  Pb  Pb5  9  0.13  0.06  0.47  1.0
  Pb  Pb6  3  0.0  0.0  0.7  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Pb Pb Pb Pb