data_[Zr4Sc4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9273]
_cell_length_b [3.2477]
_cell_length_c [15.7536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrScAu]
_chemical_formula_sum '[Zr4 Sc4 Au4]'
_cell_volume [252.0967]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.6094  1
  Zr  Zr1  2  0.5000  0.0000  0.4822  1
  Sc  Sc2  2  0.0000  0.0000  0.2941  1
  Sc  Sc3  2  0.5000  0.0000  0.1643  1
  Au  Au4  2  0.0000  0.0000  0.9450  1
  Au  Au5  2  0.5000  0.0000  0.8195  1
]