data_RbLi3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbLi3S
_chemical_formula_sum   'Rb1 Li3 S1'
_cell_volume   128.56
_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
  Rb  Rb1  1  0.52  0.52  0.52  1.0
  Li  Li2  1  0.0  0.52  0.0  1.0
  Li  Li3  1  0.0  0.0  0.52  1.0
  Li  Li4  1  0.52  0.0  0.0  1.0
  S  S0  1  0.0  0.0  0.0  1.0

data_RbLi3S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbLi3S
_chemical_formula_sum   'Rb3 Li9 S3'
_cell_volume   385.67
_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
  Rb  Rb0  3  0.0  0.0  0.52  1.0
  Li  Li1  9  0.02  0.51  0.51  1.0
  S  S2  3  0.0  0.0  0.0  1.0

Rb Li Li Li S
RbLi3S is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Rb(1) is bonded to twelve equivalent Li(1) atoms to form RbLi12 cuboctahedra that share corners with twelve equivalent Rb(1)Li12 cuboctahedra, faces with six equivalent Rb(1)Li12 cuboctahedra, and faces with eight equivalent S(1)Li6 octahedra. There are a spread of Rb(1)-Li(1) bond distances ranging from 3.40-3.74 Å. Li(1) is bonded in a linear geometry to four equivalent Rb(1) and two equivalent S(1) atoms. There is one shorter (2.40 Å) and one longer (2.64 Å) Li(1)-S(1) bond length. S(1) is bonded to six equivalent Li(1) atoms to form SLi6 octahedra that share corners with six equivalent S(1)Li6 octahedra and faces with eight equivalent Rb(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted.