data_LiCaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   128.16
_cell_angle_beta   128.16
_cell_angle_gamma   76.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaPb2
_chemical_formula_sum   'Li1 Ca1 Pb2'
_cell_volume   110.03
_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  Li1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.46  1.0
  Pb  Pb2  1  0.48  0.0  0.23  1.0
  Pb  Pb3  1  0.0  0.48  0.23  1.0

data_LiCaPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   128.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaPb2
_chemical_formula_sum   'Li2 Ca2 Pb4'
_cell_volume   220.06
_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
  Ca  Ca1  2  0.0  0.0  0.46  1.0
  Pb  Pb2  4  0.26  0.74  0.75  1.0

Li Ca Pb Pb
Li Ca Pb Pb 0 3 o o o 0 2 o o o 0 1 o o o 1 2 - o o 1 3 o - o 