data_[Ba2Yb2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Yb  1.1000  1.7500  1.0840
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9953]
_cell_length_b [8.3533]
_cell_length_c [8.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaYbI4]
_chemical_formula_sum '[Ba2 Yb2 I8]'
_cell_volume [542.9706]
_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
[
  Ba  Ba0  2  0.5000  0.2719  0.7500  1.0
  Yb  Yb1  2  0.0000  0.1614  0.2500  1.0
  I  I2  4  0.2458  0.0629  0.0088  1.0
  I  I3  4  0.2477  0.4295  0.3970  1.0
]