data_[Cs1Sc1In2F6]
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
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3797]
_cell_length_b [6.3901]
_cell_length_c [6.5754]
_cell_angle_alpha [67.4040]
_cell_angle_beta [67.6401]
_cell_angle_gamma [66.7149]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsScIn2F6]
_chemical_formula_sum '[Cs1 Sc1 In2 F6]'
_cell_volume [218.9141]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  1  0.5000  0.5000  0.5000  1.0
  In  In2  2  0.2726  0.2708  0.2840  1.0
  F  F3  2  0.1904  0.6511  0.4033  1.0
  F  F4  2  0.3586  0.6022  0.7952  1.0
  F  F5  2  0.3978  0.1948  0.6393  1.0
]