data_CsBa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBa2Fe
_chemical_formula_sum   'Cs1 Ba2 Fe1'
_cell_volume   173.66
_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  0.43  0.43  0.43  1.0
  Ba  Ba0  1  0.64  0.64  0.64  1.0
  Ba  Ba1  1  0.21  0.21  0.21  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

data_CsBa2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsBa2Fe
_chemical_formula_sum   'Cs3 Ba6 Fe3'
_cell_volume   520.99
_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  0.57  1.0
  Ba  Ba1  3  0.0  0.0  0.36  1.0
  Ba  Ba2  3  0.0  0.0  0.79  1.0
  Fe  Fe3  3  0.0  0.0  -0.0  1.0

Cs Ba Ba Fe
Cs Ba Ba Fe 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 1 o o o 0 3 o o + 0 3 o + o 0 3 + o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
CsBa2Fe is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Ba(2), and three equivalent Fe(1) atoms. There is one shorter (3.28 Å) and three longer (4.05 Å) Cs(1)-Ba(1) bond lengths. There is one shorter (3.28 Å) and three longer (4.05 Å) Cs(1)-Ba(2) bond lengths. All Cs(1)-Fe(1) bond lengths are 3.90 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Cs(1) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing BaCs4Fe3 trigonal pyramids. All Ba(1)-Fe(1) bond lengths are 3.63 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to four equivalent Cs(1) and four equivalent Fe(1) atoms. There is one shorter (3.28 Å) and three longer (4.05 Å) Ba(2)-Fe(1) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to three equivalent Cs(1), three equivalent Ba(1), and four equivalent Ba(2) atoms.