data_Li2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   140.85
_cell_angle_beta   140.85
_cell_angle_gamma   56.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PbSe
_chemical_formula_sum   'Li2 Pb1 Se1'
_cell_volume   82.32
_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  0.99  0.61  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.99  0.0  0.61  1.0
  Se  Se3  1  0.0  0.0  0.22  1.0

data_Li2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   5.93
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PbSe
_chemical_formula_sum   'Li2 Pb1 Se1'
_cell_volume   82.32
_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  0.62  0.61  0.62  1.0
  Pb  Pb2  1  0.61  0.62  0.62  1.0
  Se  Se3  1  0.22  0.22  0.22  1.0

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