data_NbFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   2.92
_cell_angle_alpha   100.31
_cell_angle_beta   100.31
_cell_angle_gamma   119.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Br
_chemical_formula_sum   'Nb1 Fe2 Br1'
_cell_volume   62.68
_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  0.58  0.0  0.0  1.0
  Fe  Fe1  1  0.77  0.23  0.36  1.0
  Fe  Fe2  1  0.77  0.77  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.94
_cell_length_c   5.15
_cell_angle_alpha   114.68
_cell_angle_beta   100.31
_cell_angle_gamma   102.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Br
_chemical_formula_sum   'Nb1 Fe2 Br1'
_cell_volume   62.68
_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  0.58  1.0
  Fe  Fe1  1  0.14  0.77  0.54  1.0
  Fe  Fe2  1  0.59  0.23  0.99  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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