data_LiSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   153.39
_cell_angle_beta   153.39
_cell_angle_gamma   37.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSiB
_chemical_formula_sum   'Li1 Si1 B1'
_cell_volume   34.59
_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  0.74  1.0
  Si  Si2  1  0.0  0.0  0.68  1.0
  B  B0  1  0.0  0.0  0.12  1.0

data_LiSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   108.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSiB
_chemical_formula_sum   'Li2 Si2 B2'
_cell_volume   69.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Si  Si1  2  0.0  0.0  0.32  1.0
  B  B2  2  0.0  0.0  0.88  1.0

Li Si B
Li Si B 0 1 o o o 0 2 o o + 1 2 o o + 2 2 + o + 2 2 o + + 