data_Fe2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.19
_cell_angle_alpha   108.36
_cell_angle_beta   108.36
_cell_angle_gamma   59.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BBr
_chemical_formula_sum   'Fe2 B1 Br1'
_cell_volume   50.39
_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  Fe2  1  0.41  0.0  0.18  1.0
  Fe  Fe3  1  0.73  0.0  0.47  1.0
  B  B0  1  0.57  0.0  0.3  1.0
  Br  Br1  1  0.52  0.0  0.46  1.0

data_Fe2BBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.19
_cell_length_c   6.0
_cell_angle_alpha   78.1
_cell_angle_beta   74.75
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BBr
_chemical_formula_sum   'Fe2 B1 Br1'
_cell_volume   50.39
_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  0.0  0.23  0.18  1.0
  Fe  Fe1  1  0.0  0.25  0.47  1.0
  B  B2  1  0.0  0.27  0.3  1.0
  Br  Br3  1  0.0  0.07  0.46  1.0

Fe Fe B Br