data_CsNa2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNa2Ca
_chemical_formula_sum   'Cs1 Na2 Ca1'
_cell_volume   184.68
_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  Cs1  1  0.52  0.52  0.52  1.0
  Na  Na2  1  0.26  0.26  0.26  1.0
  Na  Na3  1  0.78  0.78  0.78  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0

data_CsNa2Ca
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   15.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CsNa2Ca
_chemical_formula_sum   'Cs3 Na6 Ca3'
_cell_volume   554.05
_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  0.48  1.0
  Na  Na1  3  0.0  0.0  0.22  1.0
  Na  Na2  3  0.0  0.0  0.74  1.0
  Ca  Ca3  3  0.0  0.0  -0.0  1.0

Cs Na Na Ca
Cs Na Na Ca 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
CsNa2Ca is Heusler structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded in a 8-coordinate geometry to four equivalent Na(1), four equivalent Na(2), and six equivalent Ca(1) atoms. There are three shorter (3.87 Å) and one longer (4.07 Å) Cs(1)-Na(1) bond length. There are three shorter (3.87 Å) and one longer (4.07 Å) Cs(1)-Na(2) bond length. There are three shorter (4.35 Å) and three longer (4.71 Å) Cs(1)-Ca(1) bond lengths. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent Ca(1) atoms. There are three shorter (3.87 Å) and one longer (4.07 Å) Na(1)-Ca(1) bond length. In the second Na site, Na(2) is bonded in a distorted body-centered cubic geometry to four equivalent Cs(1) and four equivalent Ca(1) atoms. There is one shorter (3.45 Å) and three longer (4.09 Å) Na(2)-Ca(1) bond lengths. Ca(1) is bonded in a 14-coordinate geometry to six equivalent Cs(1), four equivalent Na(1), and four equivalent Na(2) atoms.