data_[K4Fe4Br12]
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/c]
_cell_length_a [7.6103]
_cell_length_b [8.6203]
_cell_length_c [13.0648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KFeBr3]
_chemical_formula_sum '[K4 Fe4 Br12]'
_cell_volume [700.3898]
_cell_formula_units_Z [4]
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  4  0.2059  0.1072  0.7528  1
  Fe  Fe1  4  0.4979  0.1055  0.5626  1
  Br  Br2  4  0.1288  0.1747  0.4479  1
  Br  Br3  4  0.2863  0.7038  0.4459  1
  Br  Br4  4  0.3621  0.0230  0.2464  1
]