data_[Ca2Ti4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.0627]
_cell_length_b [8.0627]
_cell_length_c [3.0383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ca(TiAu)2]
_chemical_formula_sum '[Ca2 Ti4 Au4]'
_cell_volume [197.5129]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.1134  0.3866  0.0000  1
  Au  Au2  4  0.1793  0.6793  0.5000  1
]