data_LiNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   4.37
_cell_angle_alpha   97.13
_cell_angle_beta   97.13
_cell_angle_gamma   48.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiB2
_chemical_formula_sum   'Li1 Ni1 B2'
_cell_volume   44.58
_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  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.08  0.0  0.16  1.0
  B  B0  1  0.08  0.0  0.11  1.0
  B  B1  1  0.09  0.0  0.22  1.0

data_LiNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.71
_cell_length_c   4.37
_cell_angle_alpha   97.13
_cell_angle_beta   90.0
_cell_angle_gamma   114.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiB2
_chemical_formula_sum   'Li1 Ni1 B2'
_cell_volume   44.58
_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
  Ni  Ni1  1  0.0  0.92  0.84  1.0
  B  B2  1  0.0  0.91  0.78  1.0
  B  B3  1  0.0  0.92  0.89  1.0

Li Ni B B
Li Ni B B 0 2 o o o 1 2 o o o 1 3 o o o 