data_LiBMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   151.89
_cell_angle_beta   146.31
_cell_angle_gamma   44.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBMo
_chemical_formula_sum   'Li1 B1 Mo1'
_cell_volume   37.17
_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  0.23  1.0
  B  B0  1  0.0  0.0  0.55  1.0
  Mo  Mo2  1  0.0  0.0  0.57  1.0

data_LiBMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   3.03
_cell_length_c   5.22
_cell_angle_alpha   106.84
_cell_angle_beta   104.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBMo
_chemical_formula_sum   'Li1 B1 Mo1'
_cell_volume   37.17
_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  0.77  0.77  0.77  1.0
  B  B1  1  0.45  0.45  0.45  1.0
  Mo  Mo2  1  0.43  0.43  0.43  1.0

Li B Mo
Li B Mo 0 2 o o o 0 1 o o o 1 2 o o o 