data_LiMo2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.14
_cell_angle_alpha   105.77
_cell_angle_beta   105.77
_cell_angle_gamma   123.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Pb
_chemical_formula_sum   'Li1 Mo2 Pb1'
_cell_volume   71.32
_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
  Mo  Mo1  1  0.36  0.55  0.0  1.0
  Mo  Mo2  1  0.36  0.45  0.0  1.0
  Pb  Pb3  1  0.73  0.0  0.0  1.0

data_LiMo2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.47
_cell_length_c   5.78
_cell_angle_alpha   67.24
_cell_angle_beta   74.23
_cell_angle_gamma   89.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Pb
_chemical_formula_sum   'Li1 Mo2 Pb1'
_cell_volume   71.32
_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
  Mo  Mo1  1  0.45  0.45  0.91  1.0
  Mo  Mo2  1  0.55  0.55  0.82  1.0
  Pb  Pb3  1  -0.0  0.0  0.73  1.0

Li Mo Mo Pb