data_Nb2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeBr
_chemical_formula_sum   'Nb2 Fe1 Br1'
_cell_volume   70.17
_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  Nb2  1  0.58  0.58  0.76  1.0
  Nb  Nb3  1  0.0  0.0  0.67  1.0
  Fe  Fe1  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.58  0.58  0.41  1.0

data_Nb2FeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2FeBr
_chemical_formula_sum   'Nb4 Fe2 Br2'
_cell_volume   140.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.67  1.0
  Nb  Nb1  2  0.08  0.5  0.76  1.0
  Fe  Fe2  2  0.0  0.0  0.66  1.0
  Br  Br3  2  0.08  0.5  0.41  1.0

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