data_[Cs12Zr6In6Cl36]
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
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7263]
_cell_length_b [7.7263]
_cell_length_c [43.4106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2ZrInCl6]
_chemical_formula_sum '[Cs12 Zr6 In6 Cl36]'
_cell_volume [2244.2304]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1346  1
  Cs  Cs1  6  0.0000  0.0000  0.3036  1
  Zr  Zr2  3  -0.0000  -0.0000  0.5000  1
  Zr  Zr3  3  0.0000  0.0000  0.0000  1
  In  In4  6  0.0000  0.0000  0.4176  1
  Cl  Cl5  18  0.0082  0.5041  0.1343  1
  Cl  Cl6  18  0.0218  0.5109  0.7007  1
]