data_SrY2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrY2Zr
_chemical_formula_sum   'Sr1 Y2 Zr1'
_cell_volume   128.22
_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  Sr0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.0  0.56  0.44  1.0
  Y  Y2  1  0.56  0.0  0.44  1.0
  Zr  Zr3  1  0.56  0.56  0.0  1.0

data_SrY2Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.24
_cell_length_b   7.24
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrY2Zr
_chemical_formula_sum   'Sr2 Y4 Zr2'
_cell_volume   256.44
_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  0.0  1.0
  Y  Y1  4  0.28  0.28  0.44  1.0
  Zr  Zr2  2  0.06  0.5  0.0  1.0

Sr Y Y Zr
SrY2Zr crystallizes in the monoclinic Cm space group. Sr(1) is bonded to eight equivalent Y(1) and four equivalent Zr(1) atoms to form distorted SrY8Zr4 cuboctahedra that share corners with twelve equivalent Sr(1)Y8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Sr4Y8 cuboctahedra, faces with four equivalent Zr(1)Sr4Y8 cuboctahedra, and faces with six equivalent Sr(1)Y8Zr4 cuboctahedra. There are a spread of Sr(1)-Y(1) bond distances ranging from 3.13-3.95 Å. There are a spread of Sr(1)-Zr(1) bond distances ranging from 3.18-4.06 Å. Y(1) is bonded in a 12-coordinate geometry to four equivalent Sr(1), four equivalent Y(1), and four equivalent Zr(1) atoms. There are a spread of Y(1)-Y(1) bond distances ranging from 3.18-4.06 Å. There are a spread of Y(1)-Zr(1) bond distances ranging from 3.13-3.95 Å. Zr(1) is bonded to four equivalent Sr(1) and eight equivalent Y(1) atoms to form distorted ZrSr4Y8 cuboctahedra that share corners with twelve equivalent Zr(1)Sr4Y8 cuboctahedra, edges with eight equivalent Sr(1)Y8Zr4 cuboctahedra, faces with four equivalent Sr(1)Y8Zr4 cuboctahedra, and faces with six equivalent Zr(1)Sr4Y8 cuboctahedra.