data_[Ca4Zn8I24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6192]
_cell_length_b [13.4028]
_cell_length_c [7.6918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(ZnI3)2]
_chemical_formula_sum '[Ca4 Zn8 I24]'
_cell_volume [1475.5183]
_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
[
  Ca  Ca0  4  0.0000  0.1103  0.2500  1
  Zn  Zn1  8  0.1914  0.4225  0.3039  1
  I  I2  8  0.1187  0.0786  0.6395  1
  I  I3  8  0.1311  0.2618  0.1214  1
  I  I4  8  0.1337  0.4185  0.6079  1
]