data_[Ba4Y4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2997]
_cell_length_b [15.2630]
_cell_length_c [7.2116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaYI4]
_chemical_formula_sum '[Ba4 Y4 I16]'
_cell_volume [970.6858]
_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
[
  Ba  Ba0  4  0.0000  0.3650  0.7500  1.0
  Y  Y1  4  0.0000  0.0035  0.7500  1.0
  I  I2  8  0.1135  0.1698  0.0845  1.0
  I  I3  8  0.2123  0.4370  0.2916  1.0
]