data_Li4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   99.69
_cell_angle_beta   99.69
_cell_angle_gamma   131.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4B
_chemical_formula_sum   'Li4 B1'
_cell_volume   62.11
_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  0.25  0.29  0.0  1.0
  Li  Li2  1  0.29  0.55  0.0  1.0
  Li  Li3  1  0.65  0.61  0.85  1.0
  Li  Li4  1  0.61  0.35  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Li4B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   80.31
_cell_angle_beta   65.78
_cell_angle_gamma   65.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4B
_chemical_formula_sum   'Li4 B1'
_cell_volume   62.11
_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  0.29  0.0  0.96  1.0
  Li  Li1  1  0.5  0.85  0.26  1.0
  Li  Li2  1  0.55  0.0  0.74  1.0
  Li  Li3  1  0.77  0.85  0.04  1.0
  B  B4  1  0.0  0.0  0.0  1.0

Li Li Li Li B
Li Li Li Li B 0 4 o o o 0 1 o o o 2 3 o o o 2 4 + + + 