data_[Cs2Hg1P1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.0517]
_cell_length_b [7.0517]
_cell_length_c [4.5827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2HgPAu]
_chemical_formula_sum '[Cs2 Hg1 P1 Au1]'
_cell_volume [227.8793]
_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
[
  Cs  Cs0  2  0.0000  0.5000  0.0000  1
  Hg  Hg1  1  0.5000  0.5000  0.5000  1
  P  P2  1  0.0000  0.0000  0.0000  1
  Au  Au3  1  0.0000  0.0000  0.5000  1
]