The material described by CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Sr(2) and eight equivalent Sr(1) atoms to form CsSr12 cuboctahedra that share corners with four equivalent Cs(1)Sr12 cuboctahedra, corners with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, edges with eight equivalent Cs(1)Sr12 cuboctahedra, edges with sixteen equivalent Sr(1)Cs4Sr8 cuboctahedra, faces with four equivalent Cs(1)Sr12 cuboctahedra, faces with six equivalent Sr(2)Cs4Sr8 cuboctahedra, and faces with eight equivalent Sr(1)Cs4Sr8 cuboctahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent Cs(1), four equivalent Sr(1), and four equivalent Sr(2) atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent Sr(1)Cs4Sr8 cuboctahedra, edges with eight equivalent Cs(1)Sr12 cuboctahedra, edges with eight equivalent Sr(1)Cs4Sr8 cuboctahedra, edges with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, faces with four equivalent Cs(1)Sr12 cuboctahedra, faces with four equivalent Sr(2)Cs4Sr8 cuboctahedra, and faces with ten equivalent Sr(1)Cs4Sr8 cuboctahedra. In the second Sr site, Sr(2) is bonded to four equivalent Cs(1) and eight equivalent Sr(1) atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent Sr(2)Cs4Sr8 cuboctahedra, corners with eight equivalent Cs(1)Sr12 cuboctahedra, edges with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, edges with sixteen equivalent Sr(1)Cs4Sr8 cuboctahedra, faces with four equivalent Sr(2)Cs4Sr8 cuboctahedra, faces with six equivalent Cs(1)Sr12 cuboctahedra, and faces with eight equivalent Sr(1)Cs4Sr8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   130.994
_cell_angle_beta   130.994
_cell_angle_gamma   71.823
_symmetry_Int_Tables_number   1
_cell_volume   252.305
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Sr  Sr2  1  0.250  0.750  0.500  1.0
  Sr  Sr3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CsSr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Sr(2) and eight equivalent Sr(1) atoms to form CsSr12 cuboctahedra that share corners with four equivalent Cs(1)Sr12 cuboctahedra, corners with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, edges with eight equivalent Cs(1)Sr12 cuboctahedra, edges with sixteen equivalent Sr(1)Cs4Sr8 cuboctahedra, faces with four equivalent Cs(1)Sr12 cuboctahedra, faces with six equivalent Sr(2)Cs4Sr8 cuboctahedra, and faces with eight equivalent Sr(1)Cs4Sr8 cuboctahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent Cs(1), four equivalent Sr(1), and four equivalent Sr(2) atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent Sr(1)Cs4Sr8 cuboctahedra, edges with eight equivalent Cs(1)Sr12 cuboctahedra, edges with eight equivalent Sr(1)Cs4Sr8 cuboctahedra, edges with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, faces with four equivalent Cs(1)Sr12 cuboctahedra, faces with four equivalent Sr(2)Cs4Sr8 cuboctahedra, and faces with ten equivalent Sr(1)Cs4Sr8 cuboctahedra. In the second Sr site, Sr(2) is bonded to four equivalent Cs(1) and eight equivalent Sr(1) atoms to form SrCs4Sr8 cuboctahedra that share corners with four equivalent Sr(2)Cs4Sr8 cuboctahedra, corners with eight equivalent Cs(1)Sr12 cuboctahedra, edges with eight equivalent Sr(2)Cs4Sr8 cuboctahedra, edges with sixteen equivalent Sr(1)Cs4Sr8 cuboctahedra, faces with four equivalent Sr(2)Cs4Sr8 cuboctahedra, faces with six equivalent Cs(1)Sr12 cuboctahedra, and faces with eight equivalent Sr(1)Cs4Sr8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.679
_cell_length_c   7.679
_cell_angle_alpha   130.994
_cell_angle_beta   130.994
_cell_angle_gamma   71.823
_symmetry_Int_Tables_number   1
_cell_volume   252.305
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Sr  Sr1  1  0.750  0.250  0.500  1.0
  Sr  Sr2  1  0.250  0.750  0.500  1.0
  Sr  Sr3  1  0.500  0.500  0.000  1.0
[/CIF]
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