data_TiAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   9.08
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti4 Al4 Ni4'
_cell_volume   185.33
_cell_formula_units_Z   4
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  Ti8  1  0.0  0.31  0.68  1.0
  Ti  Ti9  1  0.51  0.23  0.09  1.0
  Ti  Ti10  1  0.51  0.85  0.09  1.0
  Ti  Ti11  1  0.0  0.77  0.68  1.0
  Al  Al0  1  0.0  0.4  0.48  1.0
  Al  Al1  1  0.51  0.14  0.3  1.0
  Al  Al2  1  0.51  0.94  0.3  1.0
  Al  Al3  1  0.0  0.68  0.48  1.0
  Ni  Ni4  1  0.0  0.17  0.05  1.0
  Ni  Ni5  1  0.51  0.37  0.72  1.0
  Ni  Ni6  1  0.51  0.71  0.72  1.0
  Ni  Ni7  1  0.0  0.9  0.05  1.0

data_TiAlNi
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.01
_cell_length_b   9.08
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   TiAlNi
_chemical_formula_sum   'Ti4 Al4 Ni4'
_cell_volume   185.33
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.0  0.27  0.68  1.0
  Ti  Ti1  2  0.5  0.19  0.09  1.0
  Al  Al2  2  0.0  0.36  0.48  1.0
  Al  Al3  2  0.5  0.1  0.3  1.0
  Ni  Ni4  2  0.0  0.13  0.05  1.0
  Ni  Ni5  2  0.5  0.33  0.72  1.0

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