data_[Ca2Dy4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.3877]
_cell_length_b [4.0839]
_cell_length_c [19.7353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(DyI3)2]
_chemical_formula_sum '[Ca2 Dy4 I12]'
_cell_volume [1884.9816]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5000  1
  Dy  Dy1  4  0.1522  0.0000  0.5260  1
  I  I2  4  0.0849  0.5000  0.6200  1
  I  I3  4  0.1123  0.5000  0.4163  1
  I  I4  4  0.2415  0.5000  0.5850  1
]