data_[Ti6Au2O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.8330]
_cell_length_b [5.8805]
_cell_length_c [5.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Ti3AuO]
_chemical_formula_sum '[Ti6 Au2 O2]'
_cell_volume [143.2907]
_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
[
  Ti  Ti0  4  0.2500  0.2436  0.1973  1.0
  Ti  Ti1  2  0.2500  0.0000  0.6685  1.0
  Au  Au2  2  0.2500  0.5000  0.6861  1.0
  O  O3  2  0.0000  0.0000  0.0000  1.0
]