data_[Ca4Au2I4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.6721]
_cell_length_b [6.0236]
_cell_length_c [5.9335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca2Au(IO)2]
_chemical_formula_sum '[Ca4 Au2 I4 O4]'
_cell_volume [774.5819]
_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
[
  Ca  Ca0  4  0.4240  0.0000  0.4658  1
  Au  Au1  2  0.5000  0.0000  0.0072  1
  I  I2  4  0.3461  0.0000  0.9617  1
  O  O3  4  0.5000  0.2263  0.2826  1
]