data_[Ti4In2Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9633]
_cell_length_b [15.0643]
_cell_length_c [4.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2InAu6]
_chemical_formula_sum '[Ti4 In2 Au12]'
_cell_volume [323.8051]
_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  0.0000  0.1644  0.5000  1
  In  In1  2  0.0000  0.0000  0.0000  1
  Au  Au2  8  0.1613  0.3300  0.8261  1
  Au  Au3  4  0.1715  0.5000  0.3323  1
]