data_TiSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   3.66
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiNi
_chemical_formula_sum   'Ti4 Si4 Ni4'
_cell_volume   157.61
_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  0.14  0.91  0.75  1.0
  Ti  Ti9  1  0.21  0.91  0.77  1.0
  Ti  Ti10  1  0.93  0.74  0.24  1.0
  Ti  Ti11  1  0.0  0.74  0.27  1.0
  Si  Si4  1  0.7  0.91  0.65  1.0
  Si  Si5  1  0.63  0.91  0.86  1.0
  Si  Si6  1  0.51  0.74  0.16  1.0
  Si  Si7  1  0.44  0.74  0.36  1.0
  Ni  Ni0  1  0.87  0.91  0.09  1.0
  Ni  Ni1  1  0.94  0.91  0.42  1.0
  Ni  Ni2  1  0.2  0.74  0.59  1.0
  Ni  Ni3  1  0.27  0.74  0.93  1.0

data_TiSiNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.66
_cell_length_b   6.14
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiSiNi
_chemical_formula_sum   'Ti4 Si4 Ni4'
_cell_volume   157.61
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.09  0.57  0.24  1.0
  Ti  Ti1  2  0.09  0.64  0.27  1.0
  Si  Si2  2  0.09  0.06  0.35  1.0
  Si  Si3  2  0.09  0.13  0.14  1.0
  Ni  Ni4  2  0.09  0.3  0.58  1.0
  Ni  Ni5  2  0.09  0.37  0.91  1.0

Ti Ti Ti Ti Si Si Si Si Ni Ni Ni Ni
Ti Ti Ti Ti Si Si Si Si Ni Ni Ni Ni 0 1 o o o 0 10 o o o 1 10 o o o 1 11 o o o 2 3 + o o 2 8 o o o 2 9 o o o 3 9 - o o 4 5 o o o 6 7 o o o 