data_[Zr4P4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7656]
_cell_length_b [3.5953]
_cell_length_c [9.0176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrPAu]
_chemical_formula_sum '[Zr4 P4 Au4]'
_cell_volume [219.3438]
_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  4  0.0461  0.2500  0.8223  1
  P  P1  4  0.2355  0.2500  0.1852  1
  Au  Au2  4  0.1689  0.2500  0.4807  1
]