data_Ti3AlNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   3.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlNi2
_chemical_formula_sum   'Ti3 Al1 Ni2'
_cell_volume   85.4
_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  Ti3  1  0.97  0.98  0.0  1.0
  Ti  Ti4  1  0.97  0.02  0.0  1.0
  Ti  Ti5  1  0.97  0.0  0.85  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.97  0.86  0.85  1.0
  Ni  Ni2  1  0.97  0.14  0.85  1.0

data_Ti3AlNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.95
_cell_length_c   6.19
_cell_angle_alpha   108.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3AlNi2
_chemical_formula_sum   'Ti3 Al1 Ni2'
_cell_volume   85.4
_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  0.98  0.96  1.0
  Ti  Ti1  1  -0.0  0.02  0.99  1.0
  Ti  Ti2  1  0.85  0.0  0.97  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.85  0.14  0.11  1.0
  Ni  Ni5  1  0.85  0.86  0.83  1.0

Ti Ti Ti Al Ni Ni