data_Al5Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   2.7
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.49
_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  0.34  0.35  0.62  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.78  0.35  0.21  1.0
  Al  Al3  1  0.0  0.0  0.62  1.0
  Al  Al4  1  0.12  0.0  0.21  1.0
  Ni  Ni5  1  0.56  0.0  0.41  1.0
  Ni  Ni6  1  0.34  0.35  0.0  1.0
  Ni  Ni7  1  0.22  0.35  0.41  1.0

data_Al5Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.68
_cell_length_c   8.96
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Ni3
_chemical_formula_sum   'Al5 Ni3'
_cell_volume   111.49
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.38  1.0
  Al  Al2  1  0.0  0.88  0.79  1.0
  Al  Al3  1  0.65  0.22  0.79  1.0
  Al  Al4  1  0.65  0.66  0.38  1.0
  Ni  Ni5  1  0.0  0.44  0.59  1.0
  Ni  Ni6  1  0.65  0.66  0.0  1.0
  Ni  Ni7  1  0.65  0.78  0.59  1.0

Al Al Al Al Al Ni Ni Ni
Al Al Al Al Al Ni Ni Ni 0 3 o o o 0 7 o o o 1 6 o o o 1 4 o o o 2 4 + o o 4 7 o o o 5 7 o o o 