data_LiMgPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   3.54
_cell_angle_alpha   92.01
_cell_angle_beta   92.01
_cell_angle_gamma   96.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgPb2
_chemical_formula_sum   'Li1 Mg1 Pb2'
_cell_volume   99.66
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.56  0.0  0.0  1.0
  Pb  Pb2  1  0.69  0.98  0.77  1.0
  Pb  Pb3  1  0.69  0.02  0.77  1.0

data_LiMgPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   96.01
_cell_angle_beta   92.01
_cell_angle_gamma   92.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMgPb2
_chemical_formula_sum   'Li1 Mg1 Pb2'
_cell_volume   99.66
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.56  0.0  1.0
  Pb  Pb2  1  0.77  0.69  0.02  1.0
  Pb  Pb3  1  0.77  0.69  0.98  1.0

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