data_[Ge4Se4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6109]
_cell_length_b [5.9524]
_cell_length_c [9.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeSeF3]
_chemical_formula_sum '[Ge4 Se4 F12]'
_cell_volume [413.3602]
_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
[
  Ge  Ge0  4  0.2642  0.6368  0.4033  1.0
  Se  Se1  4  0.1392  0.1172  0.0219  1.0
  F  F2  4  0.1326  0.6144  0.8609  1.0
  F  F3  4  0.2835  0.5607  0.2392  1.0
  F  F4  4  0.4966  0.7305  0.5072  1.0
]