data_NbFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   4.34
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeRe2
_chemical_formula_sum   'Nb1 Fe1 Re2'
_cell_volume   59.79
_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  Nb1  1  0.58  0.17  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.58  0.0  0.18  1.0
  Re  Re3  1  0.0  0.17  0.18  1.0

data_NbFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.34
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeRe2
_chemical_formula_sum   'Nb1 Fe1 Re2'
_cell_volume   59.79
_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  0.58  0.17  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.17  0.18  1.0
  Re  Re3  1  0.58  0.0  0.18  1.0

Nb Fe Re Re
Nb Fe Re Re 0 2 o o o 1 3 o o o 