data_[K4Ca4Fe4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5120]
_cell_length_b [12.5989]
_cell_length_c [10.4566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KCaFeBr5]
_chemical_formula_sum '[K4 Ca4 Fe4 Br20]'
_cell_volume [1148.6570]
_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  0.0000  0.3465  0.7500  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.0000  0.3175  0.2500  1.0
  Br  Br3  8  0.1206  0.2091  0.1264  1.0
  Br  Br4  8  0.1763  0.4344  0.4330  1.0
  Br  Br5  4  0.0000  0.0879  0.7500  1.0
]