data_Al2NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   129.27
_cell_angle_beta   129.27
_cell_angle_gamma   74.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiB
_chemical_formula_sum   'Al2 Ni1 B1'
_cell_volume   45.88
_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
  Al  Al0  1  0.83  0.0  0.7  1.0
  Al  Al1  1  0.0  0.83  0.7  1.0
  Ni  Ni3  1  0.0  0.0  0.41  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2NiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   127.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2NiB
_chemical_formula_sum   'Al4 Ni2 B2'
_cell_volume   91.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Al  Al0  4  0.21  0.08  0.13  1.0
  Ni  Ni1  2  0.09  0.5  0.59  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Al Al Ni B