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 [Cm]
_cell_length_a [10.4089]
_cell_length_b [5.7239]
_cell_length_c [5.2728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3AuO]
_chemical_formula_sum '[Ti12 Au4 O4]'
_cell_volume [290.6967]
_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  0.2138  0.2457  0.2477  1.0
  Ti  Ti1  4  0.4627  0.2422  0.8075  1.0
  Ti  Ti2  2  0.2093  0.0000  0.7333  1.0
  Ti  Ti3  2  0.4798  0.0000  0.2928  1.0
  Au  Au4  2  0.2169  0.5000  0.7618  1.0
  Au  Au5  2  0.4538  0.5000  0.3138  1.0
  O  O6  2  0.1042  0.0000  0.9728  1.0
  O  O7  2  0.3442  0.0000  0.5232  1.0
]