data_[Ca1Au1F6]
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 [P-1]
_cell_length_a [4.3320]
_cell_length_b [5.3168]
_cell_length_c [5.7140]
_cell_angle_alpha [75.4254]
_cell_angle_beta [68.6538]
_cell_angle_gamma [80.8541]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAuF6]
_chemical_formula_sum '[Ca1 Au1 F6]'
_cell_volume [118.3028]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.5000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  F  F2  2  0.0346  0.6907  0.3436  1.0
  F  F3  2  0.3191  0.8292  0.7281  1.0
  F  F4  2  0.3256  0.2488  0.9416  1.0
]