data_[Cs6Sc9Cu3F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8308]
_cell_length_b [7.8308]
_cell_length_c [18.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Sc3CuF12]
_chemical_formula_sum '[Cs6 Sc9 Cu3 F36]'
_cell_volume [985.9694]
_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
[
  Cs  Cs0  6  0.0000  0.0000  0.3690  1.0
  Sc  Sc1  9  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  3  0.0000  0.0000  0.0000  1.0
  F  F3  18  0.0412  0.5206  0.6057  1.0
  F  F4  18  0.0802  0.5401  0.8472  1.0
]