data_K2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   53.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PAu
_chemical_formula_sum   'K2 P1 Au1'
_cell_volume   129.61
_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
  K  K1  1  0.0  0.0  0.33  1.0
  K  K2  1  0.26  0.0  0.89  1.0
  P  P3  1  0.0  0.0  0.97  1.0
  Au  Au0  1  0.26  0.0  0.27  1.0

data_K2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.39
_cell_length_c   5.96
_cell_angle_alpha   116.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2PAu
_chemical_formula_sum   'K2 P1 Au1'
_cell_volume   129.61
_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
  K  K0  1  0.0  0.33  0.33  1.0
  K  K1  1  0.74  0.89  0.89  1.0
  P  P2  1  0.0  0.97  0.97  1.0
  Au  Au3  1  0.74  0.27  0.27  1.0

K K P Au
K K P Au 0 3 o o o 1 2 o o o 