data_[La4C1I2O1]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7517]
_cell_length_b [3.9359]
_cell_length_c [8.1608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4CI2O]
_chemical_formula_sum '[La4 C1 I2 O1]'
_cell_volume [208.3535]
_cell_formula_units_Z [1]
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  0.2264  0.5000  0.1712  1
  La  La1  2  0.2750  0.0000  0.8262  1
  C  C2  1  0.5000  0.5000  0.0000  1
  I  I3  1  0.0000  0.5000  0.5000  1
  I  I4  1  0.5000  0.0000  0.5000  1
  O  O5  1  0.0000  0.0000  0.0000  1
]