data_[K3Fe9B12O36]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.6768]
_cell_length_b [9.6768]
_cell_length_c [8.0093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [KFe3(BO3)4]
_chemical_formula_sum '[K3 Fe9 B12 O36]'
_cell_volume [649.5161]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  9  0.0000  0.5514  0.0000  1.0
  B  B2  9  0.0000  0.4458  0.5000  1.0
  B  B3  3  0.0000  0.0000  0.5000  1.0
  O  O4  18  0.0232  0.2185  0.2064  1.0
  O  O5  9  0.0000  0.5898  0.5000  1.0
  O  O6  9  0.0000  0.8564  0.5000  1.0
]