data_[Cs12Te4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Te  2.1000  1.4000  1.2933
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3727]
_cell_length_b [11.8814]
_cell_length_c [8.4466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3TeF]
_chemical_formula_sum '[Cs12 Te4 F4]'
_cell_volume [840.2658]
_cell_formula_units_Z [4]
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  8  0.2332  0.0162  0.7667  1.0
  Cs  Cs1  4  0.0006  0.2500  0.4685  1.0
  Te  Te2  4  0.0091  0.7500  0.0008  1.0
  F  F3  4  0.0000  0.0000  0.5000  1.0
]