data_LiBMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   137.03
_cell_angle_beta   137.03
_cell_angle_gamma   62.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBMo2
_chemical_formula_sum   'Li1 B1 Mo2'
_cell_volume   48.43
_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
  B  B0  1  0.0  0.73  0.02  1.0
  Mo  Mo2  1  0.73  0.0  0.02  1.0
  Mo  Mo3  1  0.0  0.0  0.04  1.0

data_LiBMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   4.73
_cell_angle_alpha   111.48
_cell_angle_beta   111.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBMo2
_chemical_formula_sum   'Li1 B1 Mo2'
_cell_volume   48.43
_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
  B  B1  1  0.29  0.02  0.29  1.0
  Mo  Mo2  1  0.02  0.29  0.29  1.0
  Mo  Mo3  1  0.04  0.04  0.04  1.0

Li B Mo Mo
Li B Mo Mo 0 3 o o o 0 1 o - o 0 2 - o o 1 3 o + o 1 2 - + o 2 3 + o o 