data_Ti4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   149.2
_cell_angle_beta   149.2
_cell_angle_gamma   44.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Ni
_chemical_formula_sum   'Ti4 Ni1'
_cell_volume   84.04
_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  Ti1  1  0.82  0.0  0.17  1.0
  Ti  Ti2  1  0.0  0.0  0.47  1.0
  Ti  Ti3  1  0.0  0.0  0.23  1.0
  Ti  Ti4  1  0.0  0.82  0.17  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Ti4Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   112.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti4Ni
_chemical_formula_sum   'Ti8 Ni2'
_cell_volume   168.09
_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  4  0.41  0.41  0.64  1.0
  Ti  Ti1  2  0.0  0.0  0.53  1.0
  Ti  Ti2  2  0.0  0.0  0.77  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Ti Ti Ti Ti Ni
Ti Ti Ti Ti Ni 0 3 + - o 0 2 + o o 0 1 + o o 1 3 o - o 2 3 o - o 2 4 o o o 