data_CaYCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCl2
_chemical_formula_sum   'Ca1 Y1 Cl2'
_cell_volume   89.2
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.55  0.55  0.55  1.0
  Cl  Cl1  1  0.77  0.77  0.77  1.0
  Cl  Cl2  1  0.32  0.32  0.32  1.0

data_CaYCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYCl2
_chemical_formula_sum   'Ca3 Y3 Cl6'
_cell_volume   267.59
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.45  1.0
  Cl  Cl2  3  0.0  0.0  0.23  1.0
  Cl  Cl3  3  0.0  0.0  0.68  1.0

Ca Y Cl Cl
Ca Y Cl Cl 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o 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 
CaYCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to three equivalent Cl(2) and four equivalent Cl(1) atoms. All Ca(1)-Cl(2) bond lengths are 2.90 Å. There is one shorter (2.79 Å) and three longer (3.18 Å) Ca(1)-Cl(1) bond lengths. Y(1) is bonded in a 8-coordinate geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. There is one shorter (2.79 Å) and three longer (3.18 Å) Y(1)-Cl(1) bond lengths. There is one shorter (2.79 Å) and three longer (3.18 Å) Y(1)-Cl(2) bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Y(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent Ca(1) and four equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing ClCa3Y4 hexagonal pyramids.