data_Nb2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   3.01
_cell_angle_alpha   97.16
_cell_angle_beta   97.16
_cell_angle_gamma   96.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeBr
_chemical_formula_sum   'Nb2 Fe1 Br1'
_cell_volume   65.15
_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  0.29  0.75  0.48  1.0
  Nb  Nb3  1  0.29  0.25  0.48  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.14  0.0  0.0  1.0

data_Nb2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   96.22
_cell_angle_beta   97.16
_cell_angle_gamma   97.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeBr
_chemical_formula_sum   'Nb2 Fe1 Br1'
_cell_volume   65.15
_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  0.48  0.29  0.25  1.0
  Nb  Nb1  1  0.48  0.29  0.75  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.14  0.0  1.0

Nb Nb Fe Br