data_LiMoPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   3.13
_cell_angle_alpha   102.78
_cell_angle_beta   102.78
_cell_angle_gamma   105.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoPb2
_chemical_formula_sum   'Li1 Mo1 Pb2'
_cell_volume   86.98
_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
  Mo  Mo1  1  0.36  0.0  0.0  1.0
  Pb  Pb2  1  0.1  0.78  0.46  1.0
  Pb  Pb3  1  0.1  0.22  0.46  1.0

data_LiMoPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   105.92
_cell_angle_beta   102.78
_cell_angle_gamma   102.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoPb2
_chemical_formula_sum   'Li1 Mo1 Pb2'
_cell_volume   86.98
_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
  Mo  Mo1  1  0.0  0.36  0.0  1.0
  Pb  Pb2  1  0.46  0.1  0.22  1.0
  Pb  Pb3  1  0.46  0.1  0.78  1.0

Li Mo Pb Pb