data_[Cs4Ca2Sb2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [9.7806]
_cell_length_b [12.1337]
_cell_length_c [8.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cs2CaSbI6]
_chemical_formula_sum '[Cs4 Ca2 Sb2 I12]'
_cell_volume [1063.7541]
_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  0.2619  0.8590  1
  Ca  Ca1  2  0.0000  0.5000  0.3227  1
  Sb  Sb2  2  0.0000  0.0000  0.3976  1
  I  I3  4  0.0000  0.2383  0.3103  1
  I  I4  4  0.1909  0.5000  0.6121  1
  I  I5  4  0.2375  0.5000  0.0981  1
]