data_[Ca6In4Au18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2668]
_cell_length_b [10.7556]
_cell_length_c [13.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3In2Au9]
_chemical_formula_sum '[Ca6 In4 Au18]'
_cell_volume [624.7005]
_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  0.0000  0.0000  0.2884  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  In  In2  4  0.0000  0.1861  0.5000  1.0
  Au  Au3  8  0.0000  0.2999  0.1483  1.0
  Au  Au4  8  0.0000  0.3740  0.3529  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]