data_[Dy1Zr5I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Dy  1.2200  1.7500  1.1310
  Zr  1.3300  1.5500  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4669]
_cell_length_b [7.4669]
_cell_length_c [5.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [DyZr5I3]
_chemical_formula_sum '[Dy1 Zr5 I3]'
_cell_volume [261.0642]
_cell_formula_units_Z [1]
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
[
  Dy  Dy0  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  3  0.0000  0.2251  0.5000  1
  Zr  Zr2  2  0.3333  0.6667  0.5000  1
  I  I3  3  0.0000  0.4163  0.0000  1
]