data_[La4Y4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.7129]
_cell_length_b [8.7470]
_cell_length_c [12.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaYI4]
_chemical_formula_sum '[La4 Y4 I16]'
_cell_volume [944.4274]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.0000  1.0
  Y  Y1  4  0.2500  0.2500  0.2500  1.0
  I  I2  8  0.0000  0.0051  0.7382  1.0
  I  I3  8  0.2260  0.2500  0.5003  1.0
]