data_LiBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   3.77
_cell_angle_alpha   92.1
_cell_angle_beta   92.1
_cell_angle_gamma   90.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBi2B
_chemical_formula_sum   'Li1 Bi2 B1'
_cell_volume   84.93
_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
  Bi  Bi1  1  0.58  0.32  0.88  1.0
  Bi  Bi2  1  0.58  0.68  0.88  1.0
  B  B0  1  0.35  0.0  0.0  1.0

data_LiBi2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.77
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiBi2B
_chemical_formula_sum   'Li1 Bi2 B1'
_cell_volume   84.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Bi  Bi1  2  0.88  0.32  0.58  1.0
  B  B2  1  0.0  0.0  0.35  1.0

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