data_Ba2LiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   8.33
_cell_angle_alpha   104.45
_cell_angle_beta   104.45
_cell_angle_gamma   57.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiB
_chemical_formula_sum   'Ba2 Li1 B1'
_cell_volume   137.1
_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
  Ba  Ba1  1  0.13  0.0  0.1  1.0
  Ba  Ba2  1  0.13  0.0  0.89  1.0
  Li  Li3  1  0.7  0.0  0.99  1.0
  B  B0  1  0.31  0.0  0.99  1.0

data_Ba2LiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.51
_cell_length_c   8.33
_cell_angle_alpha   104.45
_cell_angle_beta   90.0
_cell_angle_gamma   118.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2LiB
_chemical_formula_sum   'Ba2 Li1 B1'
_cell_volume   137.1
_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
  Ba  Ba0  1  0.0  0.87  0.11  1.0
  Ba  Ba1  1  0.0  0.87  0.9  1.0
  Li  Li2  1  0.0  0.3  0.01  1.0
  B  B3  1  0.0  0.69  0.01  1.0

Ba Ba Li B
Ba Ba Li B 0 3 o o - 0 2 - o - 1 3 o o o 2 3 o o o 