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 [P2_1/c]
_cell_length_a [6.9746]
_cell_length_b [7.1785]
_cell_length_c [12.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3YF6]
_chemical_formula_sum '[Cs6 Y2 F12]'
_cell_volume [497.0115]
_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  0.2645  0.5409  0.2530  1.0
  Cs  Cs1  2  0.5000  0.0000  0.5000  1.0
  Y  Y2  2  0.0000  0.0000  0.0000  1.0
  F  F3  4  0.1145  0.5480  0.7096  1.0
  F  F4  4  0.2253  0.2498  0.5622  1.0
  F  F5  4  0.2970  0.6704  0.5403  1.0
]