data_[La8C8I4]
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 [C2/c]
_cell_length_a [16.1331]
_cell_length_b [4.3529]
_cell_length_c [7.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2C2I]
_chemical_formula_sum '[La8 C8 I4]'
_cell_volume [485.2628]
_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  8  0.1607  0.3011  0.1540  1.0
  C  C1  8  0.2266  0.1307  0.5256  1.0
  I  I2  4  0.0000  0.2108  0.7500  1.0
]