data_LiIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   137.15
_cell_angle_beta   137.15
_cell_angle_gamma   62.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2B
_chemical_formula_sum   'Li1 In2 B1'
_cell_volume   70.63
_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  Li3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.6  1.0
  In  In2  1  0.0  0.96  0.3  1.0
  B  B0  1  0.96  0.0  0.3  1.0

data_LiIn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.37
_cell_angle_alpha   111.42
_cell_angle_beta   111.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn2B
_chemical_formula_sum   'Li1 In2 B1'
_cell_volume   70.63
_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
  In  In1  1  0.4  0.0  0.4  1.0
  In  In2  1  0.66  0.96  0.66  1.0
  B  B3  1  0.7  0.0  0.66  1.0

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