data_LiTiNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi6
_chemical_formula_sum   'Li4 Ti4 Ni24'
_cell_volume   360.65
_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
  Li  Li0  1  0.55  0.52  0.0  1.0
  Li  Li1  1  0.55  0.48  0.0  1.0
  Li  Li2  1  0.0  0.0  0.58  1.0
  Li  Li3  1  0.0  0.0  0.49  1.0
  Ti  Ti28  1  0.55  0.52  0.04  1.0
  Ti  Ti29  1  0.55  0.48  0.04  1.0
  Ti  Ti30  1  0.55  0.0  0.59  1.0
  Ti  Ti31  1  0.55  0.0  0.48  1.0
  Ni  Ni4  1  0.55  0.49  0.59  1.0
  Ni  Ni5  1  0.75  0.73  0.84  1.0
  Ni  Ni6  1  0.35  0.27  0.84  1.0
  Ni  Ni7  1  0.55  0.51  0.59  1.0
  Ni  Ni8  1  0.35  0.73  0.84  1.0
  Ni  Ni9  1  0.75  0.27  0.84  1.0
  Ni  Ni10  1  0.0  0.0  0.04  1.0
  Ni  Ni11  1  0.35  0.25  0.31  1.0
  Ni  Ni12  1  0.35  0.75  0.31  1.0
  Ni  Ni13  1  0.55  0.49  0.49  1.0
  Ni  Ni14  1  0.76  0.75  0.77  1.0
  Ni  Ni15  1  0.35  0.25  0.77  1.0
  Ni  Ni16  1  0.55  0.51  0.49  1.0
  Ni  Ni17  1  0.35  0.75  0.77  1.0
  Ni  Ni18  1  0.76  0.25  0.77  1.0
  Ni  Ni19  1  0.0  0.0  0.0  1.0
  Ni  Ni20  1  0.35  0.27  0.24  1.0
  Ni  Ni21  1  0.35  0.73  0.24  1.0
  Ni  Ni22  1  0.55  0.0  0.04  1.0
  Ni  Ni23  1  0.76  0.25  0.31  1.0
  Ni  Ni24  1  0.76  0.75  0.31  1.0
  Ni  Ni25  1  0.55  0.0  0.0  1.0
  Ni  Ni26  1  0.75  0.27  0.24  1.0
  Ni  Ni27  1  0.75  0.73  0.24  1.0

data_LiTiNi6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi6
_chemical_formula_sum   'Li4 Ti4 Ni24'
_cell_volume   360.65
_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
  Li  Li0  1  0.0  0.0  0.49  1.0
  Li  Li1  1  0.0  0.0  0.58  1.0
  Li  Li2  1  0.55  0.48  -0.0  1.0
  Li  Li3  1  0.55  0.52  -0.0  1.0
  Ti  Ti4  1  0.55  0.0  0.48  1.0
  Ti  Ti5  1  0.55  0.0  0.59  1.0
  Ti  Ti6  1  0.55  0.48  0.04  1.0
  Ti  Ti7  1  0.55  0.52  0.04  1.0
  Ni  Ni8  1  0.0  0.0  0.0  1.0
  Ni  Ni9  1  0.0  0.0  0.04  1.0
  Ni  Ni10  1  0.35  0.25  0.31  1.0
  Ni  Ni11  1  0.35  0.25  0.77  1.0
  Ni  Ni12  1  0.35  0.75  0.31  1.0
  Ni  Ni13  1  0.35  0.75  0.77  1.0
  Ni  Ni14  1  0.35  0.27  0.24  1.0
  Ni  Ni15  1  0.35  0.27  0.84  1.0
  Ni  Ni16  1  0.35  0.73  0.24  1.0
  Ni  Ni17  1  0.35  0.73  0.84  1.0
  Ni  Ni18  1  0.55  0.0  -0.0  1.0
  Ni  Ni19  1  0.55  0.0  0.04  1.0
  Ni  Ni20  1  0.55  0.49  0.49  1.0
  Ni  Ni21  1  0.55  0.49  0.59  1.0
  Ni  Ni22  1  0.55  0.51  0.49  1.0
  Ni  Ni23  1  0.55  0.51  0.59  1.0
  Ni  Ni24  1  0.75  0.27  0.24  1.0
  Ni  Ni25  1  0.75  0.27  0.84  1.0
  Ni  Ni26  1  0.75  0.73  0.24  1.0
  Ni  Ni27  1  0.75  0.73  0.84  1.0
  Ni  Ni28  1  0.76  0.25  0.31  1.0
  Ni  Ni29  1  0.76  0.25  0.77  1.0
  Ni  Ni30  1  0.76  0.75  0.31  1.0
  Ni  Ni31  1  0.76  0.75  0.77  1.0

Li Li Li Li Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni