data_TiAl4Ni15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   17.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAl4Ni15
_chemical_formula_sum   'Ti1 Al4 Ni15'
_cell_volume   223.2
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.56  1.0
  Al  Al2  1  0.0  0.0  0.06  1.0
  Al  Al3  1  0.0  0.0  0.62  1.0
  Al  Al4  1  0.0  0.0  0.13  1.0
  Ni  Ni5  1  0.78  0.78  0.0  1.0
  Ni  Ni6  1  0.78  0.78  0.55  1.0
  Ni  Ni7  1  0.78  0.78  0.07  1.0
  Ni  Ni8  1  0.78  0.78  0.61  1.0
  Ni  Ni9  1  0.78  0.78  0.14  1.0
  Ni  Ni10  1  0.78  0.0  0.79  1.0
  Ni  Ni11  1  0.78  0.0  0.3  1.0
  Ni  Ni12  1  0.78  0.0  0.84  1.0
  Ni  Ni13  1  0.78  0.0  0.38  1.0
  Ni  Ni14  1  0.78  0.0  0.9  1.0
  Ni  Ni15  1  0.0  0.78  0.79  1.0
  Ni  Ni16  1  0.0  0.78  0.3  1.0
  Ni  Ni17  1  0.0  0.78  0.84  1.0
  Ni  Ni18  1  0.0  0.78  0.38  1.0
  Ni  Ni19  1  0.0  0.78  0.9  1.0

data_TiAl4Ni15
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   17.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAl4Ni15
_chemical_formula_sum   'Ti2 Al8 Ni30'
_cell_volume   446.4
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.06  1.0
  Al  Al2  2  0.0  0.0  0.13  1.0
  Al  Al3  2  0.0  0.0  0.56  1.0
  Al  Al4  2  0.0  0.0  0.62  1.0
  Ni  Ni5  4  0.39  0.39  0.3  1.0
  Ni  Ni6  4  0.39  0.39  0.38  1.0
  Ni  Ni7  4  0.39  0.39  0.79  1.0
  Ni  Ni8  4  0.39  0.39  0.84  1.0
  Ni  Ni9  4  0.39  0.39  0.9  1.0
  Ni  Ni10  2  0.28  0.5  0.0  1.0
  Ni  Ni11  2  0.28  0.5  0.07  1.0
  Ni  Ni12  2  0.28  0.5  0.14  1.0
  Ni  Ni13  2  0.28  0.5  0.55  1.0
  Ni  Ni14  2  0.28  0.5  0.61  1.0

Ti Al Al Al Al Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni