data_[Ca4Au4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [6.5359]
_cell_length_b [13.2888]
_cell_length_c [17.8930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CaAuF3]
_chemical_formula_sum '[Ca4 Au4 F12]'
_cell_volume [1554.0952]
_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
[
  Ca  Ca0  4  0.2500  0.2500  0.0000  1
  Au  Au1  4  0.0000  0.0000  0.0000  1
  F  F2  8  0.0000  0.1400  0.9491  1
  F  F3  4  0.0000  0.2500  0.0808  1
]