data_K2PAuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.88
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PAuS4
_chemical_formula_sum   'K4 P2 Au2 S8'
_cell_volume   444.13
_cell_formula_units_Z   2
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
  K  K0  1  0.42  0.72  0.56  1.0
  K  K1  1  0.79  0.16  0.01  1.0
  K  K2  1  0.08  0.72  0.16  1.0
  K  K3  1  0.13  0.16  0.41  1.0
  P  P4  1  0.65  0.16  0.68  1.0
  P  P5  1  0.56  0.72  0.89  1.0
  Au  Au6  1  0.0  0.0  0.0  1.0
  Au  Au7  1  0.0  0.44  0.0  1.0
  S  S8  1  0.42  0.72  0.87  1.0
  S  S9  1  0.79  0.16  0.7  1.0
  S  S10  1  0.79  0.72  0.88  1.0
  S  S11  1  0.42  0.16  0.69  1.0
  S  S12  1  0.67  0.45  0.31  1.0
  S  S13  1  0.54  0.01  0.26  1.0
  S  S14  1  0.67  0.88  0.31  1.0
  S  S15  1  0.54  0.44  0.26  1.0

data_K2PAuS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.74
_cell_length_b   6.88
_cell_length_c   9.58
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PAuS4
_chemical_formula_sum   'K4 P2 Au2 S8'
_cell_volume   444.13
_cell_formula_units_Z   2
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
  K  K0  1  0.08  0.72  0.16  1.0
  K  K1  1  0.13  0.16  0.41  1.0
  K  K2  1  0.42  0.72  0.56  1.0
  K  K3  1  0.79  0.16  0.01  1.0
  P  P4  1  0.56  0.72  0.89  1.0
  P  P5  1  0.65  0.16  0.68  1.0
  Au  Au6  1  0.0  0.0  0.0  1.0
  Au  Au7  1  0.0  0.44  0.0  1.0
  S  S8  1  0.42  0.72  0.87  1.0
  S  S9  1  0.42  0.16  0.69  1.0
  S  S10  1  0.54  0.01  0.26  1.0
  S  S11  1  0.54  0.44  0.26  1.0
  S  S12  1  0.67  0.45  0.31  1.0
  S  S13  1  0.67  0.88  0.31  1.0
  S  S14  1  0.79  0.72  0.88  1.0
  S  S15  1  0.79  0.16  0.7  1.0

K K K K P P Au Au S S S S S S S S
K K K K P P Au Au S S S S S S S S 0 3 o + o 0 15 o o o 0 12 o o o 0 13 o + o 0 14 o o o 0 11 o + o 0 4 o + o 0 10 o o o 0 8 o o o 0 5 o o o 1 6 + o o 1 3 + o o 1 7 + o o 2 7 o o o 2 6 o + o 2 3 o + o 3 6 o o o 3 13 - o o 3 13 o o o 3 14 - - o 3 14 o - o 3 12 - o o 3 12 o o o 3 9 - o o 3 4 - o o 3 4 o o o 3 15 o o o 3 11 o o o 4 9 o o o 4 11 o o o 5 8 o o o 5 10 o o o 7 10 - o - 12 15 o o o 13 14 o - o 