data_NbReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   4.24
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReNi2
_chemical_formula_sum   'Nb1 Re1 Ni2'
_cell_volume   54.2
_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
  Nb  Nb0  1  0.22  0.0  0.8  1.0
  Re  Re3  1  0.98  0.12  0.19  1.0
  Ni  Ni1  1  0.62  0.12  0.83  1.0
  Ni  Ni2  1  0.16  0.0  0.31  1.0

data_NbReNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.24
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReNi2
_chemical_formula_sum   'Nb1 Re1 Ni2'
_cell_volume   54.2
_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
  Nb  Nb0  1  0.22  0.0  0.8  1.0
  Re  Re1  1  0.98  0.12  0.19  1.0
  Ni  Ni2  1  0.16  0.0  0.31  1.0
  Ni  Ni3  1  0.62  0.12  0.83  1.0

Nb Re Ni Ni
Nb Re Ni Ni 0 2 o o o 1 3 + o o 