data_[K18Co6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5274]
_cell_length_b [12.5274]
_cell_length_c [15.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3CoBr6]
_chemical_formula_sum '[K18 Co6 Br36]'
_cell_volume [2122.2116]
_cell_formula_units_Z [6]
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  18  0.0564  0.7870  0.7099  1.0
  Co  Co1  3  -0.0000  0.0000  0.5000  1.0
  Co  Co2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0026  0.1609  0.0908  1.0
  Br  Br4  18  0.0394  0.8633  0.4097  1.0
]