data_[Cs6In2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5739]
_cell_length_b [11.6647]
_cell_length_c [6.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.4470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3InF6]
_chemical_formula_sum '[Cs6 In2 F12]'
_cell_volume [498.8965]
_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  0.2229  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.0000  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  F  F3  8  0.1960  0.1261  0.0427  1.0
  F  F4  4  0.1657  0.0000  0.4223  1.0
]