data_[K16Fe4Br24]
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 [Cc]
_cell_length_a [15.8045]
_cell_length_b [8.3311]
_cell_length_c [15.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K4FeBr6]
_chemical_formula_sum '[K16 Fe4 Br24]'
_cell_volume [1882.3299]
_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  0.1339  0.3385  0.5438  1
  K  K1  4  0.2024  0.1341  0.8675  1
  K  K2  4  0.3454  0.3598  0.3368  1
  K  K3  4  0.4700  0.2041  0.6936  1
  Fe  Fe4  4  0.4109  0.2598  0.0994  1
  Br  Br5  4  0.1635  0.2404  0.3601  1
  Br  Br6  4  0.2504  0.2995  0.0746  1
  Br  Br7  4  0.2978  0.2907  0.7424  1
  Br  Br8  4  0.4246  0.0247  0.0080  1
  Br  Br9  4  0.4840  0.4849  0.0543  1
  Br  Br10  4  0.4968  0.1929  0.2653  1
]