data_[P1Au1S2I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8923]
_cell_length_b [4.8923]
_cell_length_c [4.8803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PAuS2I]
_chemical_formula_sum '[P1 Au1 S2 I1]'
_cell_volume [116.8069]
_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
[
  P  P0  1  0.0000  0.0000  0.5000  1
  Au  Au1  1  0.0000  0.0000  0.0000  1
  S  S2  2  0.0000  0.5000  0.0000  1
  I  I3  1  0.5000  0.5000  0.5000  1
]