data_[Cs4Zr2As2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [9.1747]
_cell_length_b [9.1747]
_cell_length_c [11.5461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2ZrAsI6]
_chemical_formula_sum '[Cs4 Zr2 As2 I12]'
_cell_volume [971.8931]
_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
[
  Cs  Cs0  4  0.0000  0.5000  0.2500  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  As  As2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.2242  0.2242  0.0000  1
  I  I4  4  0.0000  0.0000  0.2521  1
]