data_Al3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   38.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.06
_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  0.29  0.29  0.66  1.0
  Al  Al1  1  0.0  0.0  0.15  1.0
  Al  Al2  1  0.29  0.71  0.66  1.0
  Ni  Ni3  1  0.29  0.29  0.32  1.0
  Ni  Ni4  1  0.0  0.0  0.81  1.0
  Ni  Ni5  1  0.0  0.0  0.83  1.0
  Ni  Ni6  1  0.29  0.71  0.32  1.0
  Ni  Ni7  1  0.0  0.0  0.49  1.0

data_Al3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.18
_cell_length_c   7.76
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni5
_chemical_formula_sum   'Al3 Ni5'
_cell_volume   98.06
_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  0.15  0.15  1.0
  Al  Al1  1  0.71  0.66  0.37  1.0
  Al  Al2  1  0.71  0.66  0.95  1.0
  Ni  Ni3  1  0.0  0.49  0.49  1.0
  Ni  Ni4  1  0.0  0.81  0.81  1.0
  Ni  Ni5  1  0.0  0.83  0.83  1.0
  Ni  Ni6  1  0.71  0.32  0.03  1.0
  Ni  Ni7  1  0.71  0.32  0.61  1.0

Al Al Al Ni Ni Ni Ni Ni