data_KAs3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAs3S
_chemical_formula_sum   'K1 As3 S1'
_cell_volume   126.1
_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  K4  1  0.51  0.51  0.51  1.0
  As  As1  1  0.0  0.51  0.0  1.0
  As  As2  1  0.0  0.0  0.51  1.0
  As  As3  1  0.51  0.0  0.0  1.0
  S  S0  1  0.0  0.0  0.0  1.0

data_KAs3S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAs3S
_chemical_formula_sum   'K3 As9 S3'
_cell_volume   378.31
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.51  1.0
  As  As1  9  0.0  0.5  0.5  1.0
  S  S2  3  0.0  0.0  0.0  1.0

K As As As S
K As As As S 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
KAs3S is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. K(1) is bonded to twelve equivalent As(1) atoms to form KAs12 cuboctahedra that share corners with twelve equivalent K(1)As12 cuboctahedra, faces with six equivalent K(1)As12 cuboctahedra, and faces with eight equivalent S(1)As6 octahedra. There are a spread of K(1)-As(1) bond distances ranging from 3.49-3.60 Å. As(1) is bonded to four equivalent K(1) and two equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing AsK4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.47 Å) and one longer (2.54 Å) As(1)-S(1) bond length. S(1) is bonded to six equivalent As(1) atoms to form SAs6 octahedra that share corners with six equivalent S(1)As6 octahedra and faces with eight equivalent K(1)As12 cuboctahedra. The corner-sharing octahedra are not tilted.