data_[Cs6Sc2F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.5514]
_cell_length_b [6.5514]
_cell_length_c [9.9236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs3ScF6]
_chemical_formula_sum '[Cs6 Sc2 F12]'
_cell_volume [425.9253]
_cell_formula_units_Z [2]
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  4  0.0000  0.5000  0.2500  1
  Cs  Cs1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  F  F3  8  0.0000  0.3027  0.0000  1
  F  F4  4  0.0000  0.0000  0.2113  1
]