data_TiReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.64
_cell_angle_alpha   99.64
_cell_angle_beta   99.64
_cell_angle_gamma   34.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReNi2
_chemical_formula_sum   'Ti1 Re1 Ni2'
_cell_volume   52.38
_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  Ti3  1  0.26  0.0  0.02  1.0
  Re  Re2  1  0.93  0.0  0.43  1.0
  Ni  Ni0  1  0.6  0.0  0.03  1.0
  Ni  Ni1  1  0.58  0.0  0.38  1.0

data_TiReNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.52
_cell_length_c   4.64
_cell_angle_alpha   99.64
_cell_angle_beta   90.0
_cell_angle_gamma   107.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiReNi2
_chemical_formula_sum   'Ti1 Re1 Ni2'
_cell_volume   52.38
_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  0.74  0.98  1.0
  Re  Re1  1  0.0  0.07  0.57  1.0
  Ni  Ni2  1  0.0  0.4  0.97  1.0
  Ni  Ni3  1  0.0  0.42  0.62  1.0

Ti Re Ni Ni
Ti Re Ni Ni 0 2 o o o 1 3 o o o 2 3 o o o 