data_NbFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.06
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   101.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Br
_chemical_formula_sum   'Nb1 Fe2 Br1'
_cell_volume   66.58
_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  Nb3  1  0.04  0.53  0.79  1.0
  Fe  Fe1  1  0.03  0.53  0.58  1.0
  Fe  Fe2  1  0.49  0.0  0.35  1.0
  Br  Br0  1  0.55  0.0  0.87  1.0

data_NbFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.09
_cell_length_c   7.18
_cell_angle_alpha   101.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Br
_chemical_formula_sum   'Nb1 Fe2 Br1'
_cell_volume   66.58
_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  0.47  0.96  0.21  1.0
  Fe  Fe1  1  0.0  0.51  0.65  1.0
  Fe  Fe2  1  0.47  0.97  0.42  1.0
  Br  Br3  1  0.0  0.45  0.13  1.0

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