data_CaY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   117.16
_cell_angle_beta   117.16
_cell_angle_gamma   117.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca1 Y3'
_cell_volume   137.33
_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  Y1  1  0.0  0.37  0.16  1.0
  Y  Y2  1  0.08  0.32  0.16  1.0
  Y  Y3  1  0.92  0.32  0.16  1.0

data_CaY3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   117.16
_cell_angle_beta   99.8
_cell_angle_gamma   99.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY3
_chemical_formula_sum   'Ca1 Y3'
_cell_volume   137.33
_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  Y1  1  0.16  0.16  0.8  1.0
  Y  Y2  1  0.16  0.08  0.85  1.0
  Y  Y3  1  0.16  0.25  0.85  1.0

Ca Y Y Y
Ca Y Y Y 0 2 o o o 1 3 - o o 1 2 o o o 
CaY3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaY3 cluster. Ca(1) is bonded in a single-bond geometry to one Y(2) atom. The Ca(1)-Y(2) bond length is 1.53 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a bent 120 degrees geometry to one Y(2) and one Y(3) atom. The Y(1)-Y(2) bond length is 0.80 Å. The Y(1)-Y(3) bond length is 0.51 Å. In the second Y site, Y(2) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Y(1) atom. In the third Y site, Y(3) is bonded in a single-bond geometry to one Y(1) atom.