data_SrCaY2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.77
_cell_length_b   12.77
_cell_length_c   12.77
_cell_angle_alpha   16.89
_cell_angle_beta   16.89
_cell_angle_gamma   16.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaY2
_chemical_formula_sum   'Sr1 Ca1 Y2'
_cell_volume   153.34
_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
  Sr  Sr1  1  0.0  0.0  0.88  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.0  0.0  0.54  1.0
  Y  Y3  1  0.0  0.0  0.22  1.0

data_SrCaY2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   3.75
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   99.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCaY2
_chemical_formula_sum   'Sr2 Ca2 Y4'
_cell_volume   306.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sr  Sr0  2  0.0  0.0  0.12  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Y  Y2  2  0.0  0.0  0.46  1.0
  Y  Y3  2  0.0  0.0  0.78  1.0

Sr Ca Y Y
Sr Ca Y Y 0 1 o o + 0 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 
SrCaY2 crystallizes in the monoclinic Cm space group. Sr(1) is bonded in a single-bond geometry to one Ca(1) and one Y(1) atom. The Sr(1)-Ca(1) bond length is 1.53 Å. The Sr(1)-Y(1) bond length is 4.37 Å. Ca(1) is bonded in a distorted linear geometry to one Sr(1) and one Y(2) atom. The Ca(1)-Y(2) bond length is 2.84 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Sr(1), one Y(2), and six equivalent Y(1) atoms to form a mixture of corner and edge-sharing YSrY7 hexagonal bipyramids. The Y(1)-Y(2) bond length is 4.04 Å. All Y(1)-Y(1) bond lengths are 3.75 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Ca(1) and one Y(1) atom.