data_NbReNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   2.66
_cell_angle_alpha   91.29
_cell_angle_beta   91.29
_cell_angle_gamma   109.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReNi2
_chemical_formula_sum   'Nb1 Re1 Ni2'
_cell_volume   53.9
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.67  0.0  0.0  1.0
  Ni  Ni1  1  0.28  0.1  0.33  1.0
  Ni  Ni2  1  0.28  0.9  0.33  1.0

data_NbReNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   109.83
_cell_angle_beta   91.29
_cell_angle_gamma   91.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReNi2
_chemical_formula_sum   'Nb1 Re1 Ni2'
_cell_volume   53.9
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  -0.0  0.67  0.0  1.0
  Ni  Ni2  1  0.33  0.28  0.1  1.0
  Ni  Ni3  1  0.33  0.28  0.9  1.0

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