data_[Y6I14O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.3854]
_cell_length_b [8.3854]
_cell_length_c [14.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Y3I7O]
_chemical_formula_sum '[Y6 I14 O2]'
_cell_volume [906.7429]
_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
[
  Y  Y0  6  0.1470  0.2940  0.7588  1
  I  I1  6  0.0009  0.5005  0.3735  1
  I  I2  6  0.1705  0.3410  0.1277  1
  I  I3  2  0.3333  0.6667  0.6413  1
  O  O4  2  0.0000  0.0000  0.2962  1
]