data_[Ti4B4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2277]
_cell_length_b [3.4183]
_cell_length_c [5.4272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiBAu]
_chemical_formula_sum '[Ti4 B4 Au4]'
_cell_volume [167.9232]
_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  2  0.0911  0.0000  0.2006  1
  Ti  Ti1  2  0.3788  0.5000  0.5792  1
  B  B2  2  0.0012  0.5000  0.8909  1
  B  B3  2  0.1957  0.5000  0.0999  1
  Au  Au4  2  0.1178  0.5000  0.6214  1
  Au  Au5  2  0.3370  0.0000  0.0657  1
]