data_[La12Se6O6F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.9045]
_cell_length_b [13.9045]
_cell_length_c [3.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La2SeOF2]
_chemical_formula_sum '[La12 Se6 O6 F12]'
_cell_volume [663.9963]
_cell_formula_units_Z [6]
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
[
  La  La0  6  0.0527  0.7649  0.2500  1
  La  La1  6  0.1216  0.5181  0.2500  1
  Se  Se2  6  0.2037  0.7178  0.7500  1
  O  O3  6  0.0158  0.4282  0.7500  1
  F  F4  6  0.0702  0.3171  0.2500  1
  F  F5  6  0.0977  0.8916  0.7500  1
]