data_[Zn12Se8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [7.9600]
_cell_length_b [7.9600]
_cell_length_c [7.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Zn3(SeF)2]
_chemical_formula_sum '[Zn12 Se8 F8]'
_cell_volume [504.3563]
_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
[
  Zn  Zn0  12  0.0000  0.2500  0.3962  1
  Se  Se1  8  0.2296  0.2704  0.7296  1
  F  F2  8  0.0063  0.4937  0.5063  1
]