data_Fe5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   22.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Br
_chemical_formula_sum   'Fe5 Br1'
_cell_volume   71.18
_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
  Fe  Fe1  1  0.94  0.0  0.28  1.0
  Fe  Fe2  1  0.94  0.0  0.36  1.0
  Fe  Fe3  1  0.0  0.0  0.77  1.0
  Fe  Fe4  1  0.0  0.0  0.03  1.0
  Fe  Fe5  1  0.0  0.0  0.96  1.0
  Br  Br0  1  0.94  0.0  0.45  1.0

data_Fe5Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   3.89
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   101.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Br
_chemical_formula_sum   'Fe5 Br1'
_cell_volume   71.18
_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
  Fe  Fe0  1  0.04  0.0  0.04  1.0
  Fe  Fe1  1  0.23  0.0  0.23  1.0
  Fe  Fe2  1  0.64  0.94  0.64  1.0
  Fe  Fe3  1  0.72  0.94  0.72  1.0
  Fe  Fe4  1  0.97  0.0  0.97  1.0
  Br  Br5  1  0.55  0.94  0.55  1.0

Fe Fe Fe Fe Fe Br