data_[Cs4Ca4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6931]
_cell_length_b [4.7687]
_cell_length_c [11.8432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsCaI3]
_chemical_formula_sum '[Cs4 Ca4 I12]'
_cell_volume [1072.4215]
_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
[
  Cs  Cs0  4  0.1330  0.5000  0.8266  1
  Ca  Ca1  4  0.1648  0.0000  0.3416  1
  I  I2  4  0.0629  0.5000  0.3464  1
  I  I3  4  0.1603  0.0000  0.0817  1
  I  I4  4  0.2153  0.0000  0.6234  1
]