data_Li2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   32.22
_cell_angle_beta   32.22
_cell_angle_gamma   32.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PbSe
_chemical_formula_sum   'Li2 Pb1 Se1'
_cell_volume   90.7
_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  0.77  1.0
  Li  Li1  1  0.0  0.0  0.42  1.0
  Pb  Pb2  1  0.0  0.0  0.1  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Li2PbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.83
_cell_length_b   3.94
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2PbSe
_chemical_formula_sum   'Li4 Pb2 Se2'
_cell_volume   181.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.58  1.0
  Li  Li1  2  -0.0  0.0  0.23  1.0
  Pb  Pb2  2  -0.0  0.0  0.9  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

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