data_Li2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   4.1
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BiB
_chemical_formula_sum   'Li2 Bi1 B1'
_cell_volume   68.69
_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  Li2  1  0.01  0.05  0.97  1.0
  Li  Li3  1  0.86  0.05  0.01  1.0
  Bi  Bi1  1  0.26  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Li2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.1
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BiB
_chemical_formula_sum   'Li2 Bi1 B1'
_cell_volume   68.69
_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  0.01  0.05  0.97  1.0
  Li  Li1  1  0.86  0.05  0.01  1.0
  Bi  Bi2  1  0.26  0.0  0.49  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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