data_[Al4Fe2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4937]
_cell_length_b [10.3598]
_cell_length_c [6.3248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2FeBr8]
_chemical_formula_sum '[Al4 Fe2 Br16]'
_cell_volume [816.4635]
_cell_formula_units_Z [2]
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
[
  Al  Al0  4  0.1899  0.0000  0.6421  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0927  0.1746  0.7734  1.0
  Br  Br3  4  0.1333  0.5000  0.2462  1.0
  Br  Br4  4  0.1801  0.0000  0.2680  1.0
]