data_[Ti12Au4O4]
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 [C2/m]
_cell_length_a [10.9784]
_cell_length_b [3.0247]
_cell_length_c [9.9807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3AuO]
_chemical_formula_sum '[Ti12 Au4 O4]'
_cell_volume [286.5511]
_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
[
  Ti  Ti0  4  0.1201  0.0000  0.7185  1.0
  Ti  Ti1  4  0.1212  0.0000  0.2281  1.0
  Ti  Ti2  4  0.1215  0.5000  0.9819  1.0
  Au  Au3  4  0.1214  0.5000  0.4683  1.0
  O  O4  4  0.2444  0.5000  0.8681  1.0
]