data_[Ca2Pa1Au1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pa  1.5000  1.8000  1.0400
  Au  2.5400  1.3500  1.0700
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.9680]
_cell_length_b [5.9680]
_cell_length_c [4.5173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2PaAuO6]
_chemical_formula_sum '[Ca2 Pa1 Au1 O6]'
_cell_volume [160.8937]
_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  2  0.0000  0.5000  0.9970  1
  Pa  Pa1  1  0.5000  0.5000  0.6262  1
  Au  Au2  1  0.0000  0.0000  0.6670  1
  O  O3  4  0.2538  0.2538  0.7102  1
  O  O4  1  0.0000  0.0000  0.1706  1
  O  O5  1  0.5000  0.5000  0.1484  1
]