data_[Zr1Ti1Cu1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.3380]
_cell_length_b [3.3380]
_cell_length_c [6.2449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ZrTiCuAu]
_chemical_formula_sum '[Zr1 Ti1 Cu1 Au1]'
_cell_volume [69.5815]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.0000  0.0000  0.8395  1.0
  Ti  Ti1  1  0.5000  0.5000  0.1322  1.0
  Cu  Cu2  1  0.5000  0.5000  0.5943  1.0
  Au  Au3  1  0.0000  0.0000  0.3619  1.0
]