data_[La14C6I20]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8930]
_cell_length_b [11.9525]
_cell_length_c [14.2053]
_cell_angle_alpha [79.3491]
_cell_angle_beta [71.1288]
_cell_angle_gamma [65.9539]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La7C3I10]
_chemical_formula_sum '[La14 C6 I20]'
_cell_volume [1448.7695]
_cell_formula_units_Z [2]
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  2  0.0454  0.4195  0.8346  1
  La  La1  2  0.0494  0.8848  0.1752  1
  La  La2  2  0.1321  0.2764  0.5860  1
  La  La3  2  0.1680  0.7579  0.9003  1
  La  La4  2  0.2533  0.0493  0.9214  1
  La  La5  2  0.3773  0.9285  0.6413  1
  La  La6  2  0.4601  0.2061  0.6921  1
  C  C7  2  0.0382  0.9437  0.9774  1
  C  C8  2  0.1688  0.2260  0.7686  1
  C  C9  2  0.2454  0.1129  0.7236  1
  I  I10  2  0.0413  0.4351  0.3638  1
  I  I11  2  0.0689  0.8699  0.6973  1
  I  I12  2  0.1443  0.3038  0.0416  1
  I  I13  2  0.1877  0.7535  0.3735  1
  I  I14  2  0.2830  0.0465  0.4313  1
  I  I15  2  0.2834  0.6090  0.0921  1
  I  I16  2  0.3534  0.4756  0.7750  1
  I  I17  2  0.3958  0.9214  0.1214  1
  I  I18  2  0.4350  0.3429  0.4784  1
  I  I19  2  0.4985  0.7818  0.8314  1
]