data_LiPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65
_cell_length_b   8.65
_cell_length_c   8.65
_cell_angle_alpha   25.98
_cell_angle_beta   25.98
_cell_angle_gamma   25.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPb2Se
_chemical_formula_sum   'Li1 Pb2 Se1'
_cell_volume   109.57
_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
  Pb  Pb1  1  0.0  0.0  0.17  1.0
  Pb  Pb2  1  0.0  0.0  0.9  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0

data_LiPb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   105.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiPb2Se
_chemical_formula_sum   'Li2 Pb4 Se2'
_cell_volume   219.15
_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  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.1  1.0
  Pb  Pb2  2  0.0  0.0  0.83  1.0
  Se  Se3  2  0.0  0.0  0.46  1.0

Li Pb Pb Se