data_[Ti2Cr2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [2.9356]
_cell_length_b [2.9356]
_cell_length_c [10.7186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiCrAu]
_chemical_formula_sum '[Ti2 Cr2 Au2]'
_cell_volume [92.3730]
_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  2  0.0000  0.5000  0.7145  1.0
  Cr  Cr1  2  0.0000  0.5000  0.4391  1.0
  Au  Au2  2  0.0000  0.5000  0.1036  1.0
]