data_LiGe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   138.2
_cell_angle_beta   127.43
_cell_angle_gamma   69.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2Pb
_chemical_formula_sum   'Li1 Ge2 Pb1'
_cell_volume   87.94
_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  Li2  1  0.0  0.0  0.4  1.0
  Ge  Ge0  1  0.0  0.0  0.28  1.0
  Ge  Ge1  1  0.97  0.0  0.13  1.0
  Pb  Pb3  1  0.0  0.45  0.28  1.0

data_LiGe2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.9
_cell_length_c   5.53
_cell_angle_alpha   116.29
_cell_angle_beta   110.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2Pb
_chemical_formula_sum   'Li1 Ge2 Pb1'
_cell_volume   87.94
_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  0.6  0.6  0.6  1.0
  Ge  Ge1  1  0.72  0.72  0.72  1.0
  Ge  Ge2  1  0.84  0.87  0.84  1.0
  Pb  Pb3  1  0.72  0.17  0.17  1.0

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