data_[K4Fe2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4435]
_cell_length_b [7.6641]
_cell_length_c [9.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2FeBr4]
_chemical_formula_sum '[K4 Fe2 Br8]'
_cell_volume [499.9688]
_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
[
  K  K0  2  0.2342  0.2500  0.4316  1.0
  K  K1  2  0.2867  0.2500  0.9500  1.0
  Fe  Fe2  2  0.2691  0.7500  0.1992  1.0
  Br  Br3  4  0.4914  0.5013  0.2595  1.0
  Br  Br4  2  0.0768  0.7500  0.3687  1.0
  Br  Br5  2  0.0966  0.7500  0.9283  1.0
]