data_[Cs6Y2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6723]
_cell_length_b [12.0163]
_cell_length_c [6.5181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3YF6]
_chemical_formula_sum '[Cs6 Y2 F12]'
_cell_volume [521.0333]
_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  0.2198  0.5000  1.0
  Cs  Cs1  2  0.0000  0.5000  0.0000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  F  F3  8  0.2057  0.1270  0.0505  1.0
  F  F4  4  0.1637  0.0000  0.4345  1.0
]