data_[Cs8Ca4Au4I20]
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 [Cmc2_1]
_cell_length_a [4.7485]
_cell_length_b [23.0150]
_cell_length_c [15.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CaAuI5]
_chemical_formula_sum '[Cs8 Ca4 Au4 I20]'
_cell_volume [1708.7853]
_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  0.0000  0.1238  0.3275  1.0
  Cs  Cs1  4  0.0000  0.1269  0.7075  1.0
  Ca  Ca2  4  0.0000  0.2060  0.0162  1.0
  Au  Au3  4  0.0000  0.4524  0.4315  1.0
  I  I4  4  0.0000  0.0655  0.0214  1.0
  I  I5  4  0.0000  0.2947  0.3781  1.0
  I  I6  4  0.0000  0.2989  0.6531  1.0
  I  I7  4  0.0000  0.3410  0.0174  1.0
  I  I8  4  0.0000  0.4976  0.2711  1.0
]