data_LiGe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.32
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   91.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2B
_chemical_formula_sum   'Li1 Ge2 B1'
_cell_volume   64.66
_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
  Ge  Ge1  1  0.22  0.66  0.63  1.0
  Ge  Ge2  1  0.53  0.66  0.94  1.0
  B  B0  1  0.37  0.0  0.28  1.0

data_LiGe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.32
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   91.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2B
_chemical_formula_sum   'Li1 Ge2 B1'
_cell_volume   64.66
_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
  Ge  Ge1  1  0.22  0.66  0.63  1.0
  Ge  Ge2  1  0.53  0.66  0.94  1.0
  B  B3  1  0.37  0.0  0.28  1.0

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