data_[La16Si2Ni6I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9690]
_cell_length_b [8.4335]
_cell_length_c [9.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8SiNi3I4]
_chemical_formula_sum '[La16 Si2 Ni6 I8]'
_cell_volume [1014.4750]
_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  0.0180  0.2595  0.3071  1.0
  La  La1  4  0.2340  0.5000  0.6864  1.0
  La  La2  4  0.2351  0.0000  0.6898  1.0
  Si  Si3  2  0.0000  0.0000  0.5000  1.0
  Ni  Ni4  4  0.2500  0.2500  0.5000  1.0
  Ni  Ni5  2  0.0000  0.5000  0.5000  1.0
  I  I6  4  0.2500  0.2500  0.0000  1.0
  I  I7  2  0.0000  0.0000  0.0000  1.0
  I  I8  2  0.0000  0.5000  0.0000  1.0
]