data_CsScO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsScO2
_chemical_formula_sum   'Cs2 Sc2 O4'
_cell_volume   188.14
_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
  Cs  Cs0  1  0.55  0.55  0.55  1.0
  Cs  Cs1  1  0.82  0.82  0.82  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.27  0.27  0.27  1.0
  O  O4  1  0.14  0.14  0.14  1.0
  O  O5  1  0.14  0.41  0.41  1.0
  O  O6  1  0.41  0.14  0.41  1.0
  O  O7  1  0.41  0.41  0.14  1.0

data_CsScO2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   15.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsScO2
_chemical_formula_sum   'Cs6 Sc6 O12'
_cell_volume   564.42
_cell_formula_units_Z   6
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
  Cs  Cs0  3  0.0  0.0  0.18  1.0
  Cs  Cs1  3  0.0  0.0  0.45  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Sc  Sc3  3  0.0  0.0  0.73  1.0
  O  O4  9  0.18  0.09  0.68  1.0
  O  O5  3  0.0  0.0  0.86  1.0

Cs Cs Sc Sc O O O O
Cs Cs Sc Sc O O O O 0 7 o o o 0 7 o o + 0 6 o o o 0 6 o + o 0 5 o o o 0 5 + o o 0 4 o o + 0 4 o + o 0 4 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 7 o o + 1 7 o + + 1 7 + o + 1 6 o + o 1 6 o + + 1 6 + + o 1 4 o + + 1 4 + o + 1 4 + + o 1 3 o + + 1 3 + o + 1 3 + + o 1 5 + o o 1 5 + o + 1 5 + + o 1 2 + + + 2 4 o o o 3 5 o o o 3 6 o o o 3 7 o o o 3 4 o o o 
CsScO2 crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. All Cs(1)-O(2) bond lengths are 3.16 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent O(1), and three equivalent O(2) atoms. The Cs(2)-Sc(1) bond length is 2.80 Å. All Cs(2)-O(1) bond lengths are 3.72 Å. All Cs(2)-O(2) bond lengths are 3.79 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Cs(2) and one O(1) atom. The Sc(1)-O(1) bond length is 2.16 Å. In the second Sc site, Sc(2) is bonded in a rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. The Sc(2)-O(1) bond length is 2.16 Å. All Sc(2)-O(2) bond lengths are 1.25 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to three equivalent Cs(2), one Sc(1), and one Sc(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cs(1), one Cs(2), and one Sc(2) atom.