data_BaSe3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSe3S
_chemical_formula_sum   'Ba1 Se3 S1'
_cell_volume   130.92
_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
  Ba  Ba1  1  0.54  0.54  0.54  1.0
  Se  Se2  1  0.0  0.54  0.0  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0
  Se  Se4  1  0.54  0.0  0.0  1.0
  S  S0  1  0.0  0.0  0.0  1.0

data_BaSe3S
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSe3S
_chemical_formula_sum   'Ba3 Se9 S3'
_cell_volume   392.75
_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
  Ba  Ba0  3  0.0  0.0  0.54  1.0
  Se  Se1  9  0.03  0.51  0.51  1.0
  S  S2  3  0.0  0.0  0.0  1.0

Ba Se Se Se S
BaSe3S is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded to twelve equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with twelve equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with eight equivalent S(1)Se6 octahedra. There are a spread of Ba(1)-Se(1) bond distances ranging from 3.31-3.87 Å. Se(1) is bonded to four equivalent Ba(1) and two equivalent S(1) atoms to form a mixture of edge, face, and corner-sharing SeBa4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. There is one shorter (2.34 Å) and one longer (2.74 Å) Se(1)-S(1) bond length. S(1) is bonded to six equivalent Se(1) atoms to form SSe6 octahedra that share corners with six equivalent S(1)Se6 octahedra and faces with eight equivalent Ba(1)Se12 cuboctahedra. The corner-sharing octahedra are not tilted.