data_Cs2BaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2BaCo
_chemical_formula_sum   'Cs2 Ba1 Co1'
_cell_volume   174.16
_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
  Cs  Cs2  1  0.65  0.65  0.65  1.0
  Cs  Cs3  1  0.22  0.22  0.22  1.0
  Ba  Ba0  1  0.43  0.43  0.43  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0

data_Cs2BaCo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2BaCo
_chemical_formula_sum   'Cs6 Ba3 Co3'
_cell_volume   522.47
_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
  Cs  Cs0  3  0.0  0.0  0.35  1.0
  Cs  Cs1  3  0.0  0.0  0.78  1.0
  Ba  Ba2  3  0.0  0.0  0.57  1.0
  Co  Co3  3  0.0  0.0  0.0  1.0

Cs Cs Ba Co
Cs Cs Ba Co 0 2 o o o 0 2 o o + 0 2 + o o 0 2 o + o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Cs2BaCo is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to four equivalent Ba(1) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing CsBa4Co3 trigonal pyramids. There is one shorter (3.32 Å) and three longer (4.04 Å) Cs(1)-Ba(1) bond lengths. All Cs(1)-Co(1) bond lengths are 3.63 Å. In the second Cs site, Cs(2) is bonded in a 1-coordinate geometry to four equivalent Ba(1) and four equivalent Co(1) atoms. There is one shorter (3.32 Å) and three longer (4.04 Å) Cs(2)-Ba(1) bond lengths. There is one shorter (3.32 Å) and three longer (4.04 Å) Cs(2)-Co(1) bond lengths. Ba(1) is bonded in a 11-coordinate geometry to four equivalent Cs(1), four equivalent Cs(2), and three equivalent Co(1) atoms. All Ba(1)-Co(1) bond lengths are 3.93 Å. Co(1) is bonded in a 10-coordinate geometry to three equivalent Cs(1), four equivalent Cs(2), and three equivalent Ba(1) atoms.