data_[La3C3O9F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.2934]
_cell_length_b [7.2934]
_cell_length_c [4.9738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LaCO3F]
_chemical_formula_sum '[La3 C3 O9 F3]'
_cell_volume [229.1293]
_cell_formula_units_Z [3]
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  3  0.0000  0.6718  0.0000  1.0
  C  C1  3  0.0000  0.4003  0.5000  1.0
  O  O2  6  0.0000  0.3162  0.2714  1.0
  O  O3  3  0.0000  0.5796  0.5000  1.0
  F  F4  2  0.3333  0.6667  0.0000  1.0
  F  F5  1  0.0000  0.0000  0.0000  1.0
]