data_TaReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   2.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReNi2
_chemical_formula_sum   'Ta1 Re1 Ni2'
_cell_volume   54.3
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.68  0.0  0.0  1.0
  Ni  Ni0  1  0.34  0.89  0.34  1.0
  Ni  Ni1  1  0.34  0.11  0.34  1.0

data_TaReNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   109.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaReNi2
_chemical_formula_sum   'Ta1 Re1 Ni2'
_cell_volume   54.3
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.68  0.0  1.0
  Ni  Ni2  1  0.34  0.34  0.11  1.0
  Ni  Ni3  1  0.34  0.34  0.89  1.0

Ta Re Ni Ni
Ta Re Ni Ni 0 1 - o o 0 3 o o o 1 2 o - o 2 3 o + o 