data_LiNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   151.42
_cell_angle_beta   141.54
_cell_angle_gamma   48.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiB
_chemical_formula_sum   'Li1 Ni1 B1'
_cell_volume   33.1
_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
  Li  Li1  1  0.0  0.0  0.89  1.0
  Ni  Ni2  1  0.0  0.0  0.5  1.0
  B  B0  1  0.0  0.0  0.17  1.0

data_LiNiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.38
_cell_length_b   3.17
_cell_length_c   4.82
_cell_angle_alpha   109.23
_cell_angle_beta   104.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiB
_chemical_formula_sum   'Li1 Ni1 B1'
_cell_volume   33.1
_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
  Li  Li0  1  0.11  0.11  0.11  1.0
  Ni  Ni1  1  0.5  0.5  0.5  1.0
  B  B2  1  0.83  0.83  0.83  1.0

Li Ni B