data_TiNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   22.84
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi5
_chemical_formula_sum   'Ti1 Ni5'
_cell_volume   69.54
_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  Ti5  1  0.0  0.0  0.52  1.0
  Ni  Ni0  1  0.05  0.0  0.05  1.0
  Ni  Ni1  1  0.05  0.0  0.67  1.0
  Ni  Ni2  1  0.05  0.0  0.29  1.0
  Ni  Ni3  1  0.0  0.0  0.2  1.0
  Ni  Ni4  1  0.0  0.0  0.84  1.0

data_TiNi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.1
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   101.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi5
_chemical_formula_sum   'Ti1 Ni5'
_cell_volume   69.54
_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  0.48  0.0  0.48  1.0
  Ni  Ni1  1  0.16  0.0  0.16  1.0
  Ni  Ni2  1  0.33  0.05  0.33  1.0
  Ni  Ni3  1  0.71  0.05  0.71  1.0
  Ni  Ni4  1  0.8  0.0  0.8  1.0
  Ni  Ni5  1  0.95  0.05  0.95  1.0

Ti Ni Ni Ni Ni Ni
Ti Ni Ni Ni Ni Ni 0 2 o o o 1 4 o o o 2 5 o o o 3 4 o o o 