data_KAuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   7.68
_cell_length_c   26.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuS
_chemical_formula_sum   'K2 Au2 S2'
_cell_volume   1253.31
_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  0.25  0.13  0.12  1.0
  K  K1  1  0.75  0.87  0.12  1.0
  Au  Au2  1  0.0  0.5  0.12  1.0
  Au  Au3  1  0.5  0.5  0.12  1.0
  S  S4  1  0.25  0.73  0.12  1.0
  S  S5  1  0.75  0.27  0.12  1.0

K K Au Au S S 0 1 - - o 0 1 o - o 0 2 o o o 0 5 - o o 0 5 o o o 0 4 o - o 0 3 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 2 + o o 1 5 o + o 2 5 - o o 2 4 o o o 3 4 o o o 3 5 o o o 
data_KAuS
_symmetry_space_group_name_H-M   Pmma
_cell_length_a   6.18
_cell_length_b   26.4
_cell_length_c   7.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   51
_chemical_formula_structural   KAuS
_chemical_formula_sum   'K2 Au2 S2'
_cell_volume   1253.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x+1/2, -y, z'
  4  'x+1/2, y, -z'
  5  'x+1/2, -y, -z'
  6  '-x+1/2, y, z'
  7  '-x, y, -z'
  8  '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  2  0.25  0.5  0.13  1.0
  Au  Au1  2  0.0  0.5  0.5  1.0
  S  S2  2  0.25  0.5  0.73  1.0
