data_Al3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al3 Ni1'
_cell_volume   58.86
_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  0.66  0.0  0.52  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.63  0.0  0.17  1.0
  Ni  Ni3  1  0.15  0.0  0.35  1.0

data_Al3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   99.59
_cell_angle_beta   90.0
_cell_angle_gamma   106.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Ni
_chemical_formula_sum   'Al3 Ni1'
_cell_volume   58.86
_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  0.34  0.48  1.0
  Al  Al2  1  0.0  0.37  0.83  1.0
  Ni  Ni3  1  0.0  0.85  0.65  1.0

Al Al Al Ni