data_AlNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   144.15
_cell_angle_beta   132.81
_cell_angle_gamma   60.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2B
_chemical_formula_sum   'Al1 Ni2 B1'
_cell_volume   41.04
_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  0.0  0.84  0.19  1.0
  Ni  Ni2  1  0.0  0.84  0.62  1.0
  Ni  Ni3  1  0.0  0.0  0.9  1.0
  B  B1  1  0.0  0.0  0.17  1.0

data_AlNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.67
_cell_length_c   4.59
_cell_angle_alpha   113.59
_cell_angle_beta   107.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2B
_chemical_formula_sum   'Al1 Ni2 B1'
_cell_volume   41.04
_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  0.81  0.65  0.65  1.0
  Ni  Ni1  1  0.1  0.1  0.1  1.0
  Ni  Ni2  1  0.38  0.22  0.22  1.0
  B  B3  1  0.83  0.83  0.83  1.0

Al Ni Ni B