data_[La12As4Se2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  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 [7.6242]
_cell_length_b [13.2029]
_cell_length_c [8.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6As2SeI3]
_chemical_formula_sum '[La12 As4 Se2 I6]'
_cell_volume [775.8626]
_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  0.2345  0.1674  0.2019  1.0
  La  La1  4  0.2330  0.5000  0.2021  1.0
  As  As2  4  0.0000  0.3336  0.0000  1.0
  Se  Se3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1674  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]