data_NbFeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.69
_cell_angle_alpha   100.55
_cell_angle_beta   100.55
_cell_angle_gamma   117.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeRe2
_chemical_formula_sum   'Nb1 Fe1 Re2'
_cell_volume   60.07
_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  0.69  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.87  0.78  0.26  1.0
  Re  Re3  1  0.87  0.22  0.26  1.0

data_NbFeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.09
_cell_length_c   5.19
_cell_angle_alpha   116.78
_cell_angle_beta   100.55
_cell_angle_gamma   98.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeRe2
_chemical_formula_sum   'Nb1 Fe1 Re2'
_cell_volume   60.07
_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  0.69  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.04  0.78  0.65  1.0
  Re  Re3  1  0.48  0.22  0.09  1.0

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