data_[Cs12Na6Sc3Ga3F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4273]
_cell_length_b [6.4273]
_cell_length_c [31.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs4Na2ScGaF12]
_chemical_formula_sum '[Cs12 Na6 Sc3 Ga3 F36]'
_cell_volume [1119.7882]
_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  0.1291  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2798  1.0
  Na  Na2  6  0.0000  0.0000  0.4040  1.0
  Sc  Sc3  3  0.0000  0.0000  0.0000  1.0
  Ga  Ga4  3  -0.0000  -0.0000  0.5000  1.0
  F  F5  18  0.0316  0.5158  0.7039  1.0
  F  F6  18  0.0547  0.5273  0.1297  1.0
]