data_[Cs4Ca2Au4I12]
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
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5499]
_cell_length_b [8.9053]
_cell_length_c [9.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Ca(AuI3)2]
_chemical_formula_sum '[Cs4 Ca2 Au4 I12]'
_cell_volume [1077.9015]
_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  0.2396  0.5000  0.2800  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Au  Au2  4  0.0295  0.0000  0.7887  1.0
  I  I3  8  0.0361  0.2891  0.8027  1.0
  I  I4  4  0.2400  0.5000  0.6768  1.0
]