data_Li2RePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   133.82
_cell_angle_beta   133.82
_cell_angle_gamma   67.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2RePb
_chemical_formula_sum   'Li2 Re1 Pb1'
_cell_volume   65.48
_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  0.98  0.1  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.19  1.0
  Pb  Pb2  1  0.98  0.0  0.1  1.0

data_Li2RePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.04
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2RePb
_chemical_formula_sum   'Li2 Re1 Pb1'
_cell_volume   65.48
_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
  Li  Li1  1  0.12  0.1  0.12  1.0
  Re  Re2  1  0.19  0.19  0.19  1.0
  Pb  Pb3  1  0.1  0.12  0.12  1.0

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