data_[La8C4F8]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.7775]
_cell_length_b [6.3546]
_cell_length_c [5.3757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [La2CF2]
_chemical_formula_sum '[La8 C4 F8]'
_cell_volume [368.1662]
_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
[
  La  La0  4  0.1457  0.5176  0.2500  1.0
  La  La1  4  0.3934  0.0442  0.2500  1.0
  C  C2  4  0.3603  0.0582  0.7500  1.0
  F  F3  4  0.0355  0.2500  0.0000  1.0
  F  F4  4  0.1749  0.5953  0.7500  1.0
]