data_[Ca2Zn2I8]
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 [P2_1/c]
_cell_length_a [7.6024]
_cell_length_b [4.2857]
_cell_length_c [17.1512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaZnI4]
_chemical_formula_sum '[Ca2 Zn2 I8]'
_cell_volume [501.3583]
_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  0.5000  0.0000  0.5000  1.0
  Zn  Zn1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.1965  0.5000  0.3864  1.0
  I  I3  4  0.2540  0.0124  0.6071  1.0
]