data_[La8C2I10]
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/m]
_cell_length_a [19.6750]
_cell_length_b [4.2028]
_cell_length_c [8.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4CI5]
_chemical_formula_sum '[La8 C2 I10]'
_cell_volume [723.5835]
_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  4  0.0014  0.0000  0.8048  1
  La  La1  4  0.1351  0.5000  0.0679  1
  C  C2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.1654  0.0000  0.3475  1
  I  I4  4  0.1716  0.0000  0.8186  1
  I  I5  2  0.0000  0.5000  0.5000  1
]