data_La2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.19
_cell_angle_alpha   97.68
_cell_angle_beta   97.68
_cell_angle_gamma   82.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiB
_chemical_formula_sum   'La2 Ni1 B1'
_cell_volume   85.82
_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
  La  La1  1  0.25  0.0  0.66  1.0
  La  La2  1  0.76  0.0  0.42  1.0
  Ni  Ni3  1  0.36  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_La2NiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   7.19
_cell_angle_alpha   82.32
_cell_angle_beta   82.32
_cell_angle_gamma   82.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiB
_chemical_formula_sum   'La2 Ni1 B1'
_cell_volume   85.82
_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
  La  La0  1  0.24  0.0  0.42  1.0
  La  La1  1  0.75  0.0  0.66  1.0
  Ni  Ni2  1  0.64  0.0  0.54  1.0
  B  B3  1  0.0  0.0  0.0  1.0

La La Ni B