data_KCa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   6.41
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCa2Y
_chemical_formula_sum   'K1 Ca2 Y1'
_cell_volume   168.89
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.2  0.0  1.0
  Ca  Ca1  1  0.0  0.2  0.29  1.0
  Y  Y3  1  0.0  0.0  0.29  1.0

data_KCa2Y
_symmetry_space_group_name_H-M   Pm
_cell_length_a   6.41
_cell_length_b   4.01
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KCa2Y
_chemical_formula_sum   'K1 Ca2 Y1'
_cell_volume   168.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  K  K0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.2  0.0  -0.0  1.0
  Ca  Ca2  1  0.2  0.0  0.29  1.0
  Y  Y3  1  0.0  0.0  0.29  1.0

K Ca Ca Y
K Ca Ca Y 0 1 o o o 2 3 o o o 
KCa2Y crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KCa2Y cluster. K(1) is bonded in an L-shaped geometry to one Ca(1) and one Y(1) atom. The K(1)-Ca(1) bond length is 1.31 Å. The K(1)-Y(1) bond length is 1.89 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one K(1) atom. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Y(1) atom. The Ca(2)-Y(1) bond length is 1.31 Å. Y(1) is bonded in an L-shaped geometry to one K(1) and one Ca(2) atom.