data_[La12C4Se2I6]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1208]
_cell_length_b [12.3370]
_cell_length_c [8.2631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6C2SeI3]
_chemical_formula_sum '[La12 C4 Se2 I6]'
_cell_volume [695.1061]
_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  8  0.2410  0.1810  0.1797  1
  La  La1  4  0.1978  0.5000  0.1785  1
  C  C2  4  0.0000  0.3330  0.0000  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
  I  I4  4  0.0000  0.1612  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]