data_TiNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi5
_chemical_formula_sum   'Ti1 Ni5'
_cell_volume   68.41
_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  0.0  1.0
  Ni  Ni0  1  0.87  0.0  0.04  1.0
  Ni  Ni1  1  0.77  0.33  0.04  1.0
  Ni  Ni2  1  0.57  0.48  0.04  1.0
  Ni  Ni3  1  0.2  0.27  0.0  1.0
  Ni  Ni4  1  0.0  0.54  0.0  1.0

data_TiNi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.4
_cell_length_c   4.4
_cell_angle_alpha   120.0
_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   68.41
_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  0.0  0.0  1.0
  Ni  Ni1  1  -0.0  0.2  0.27  1.0
  Ni  Ni2  1  -0.0  -0.0  0.54  1.0
  Ni  Ni3  1  0.04  0.57  0.48  1.0
  Ni  Ni4  1  0.04  0.77  0.33  1.0
  Ni  Ni5  1  0.04  0.87  0.0  1.0

Ti Ni Ni Ni Ni Ni