The compound described by BaSr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve Sr(1,1) atoms to form BaSr12 cuboctahedra that share corners with six equivalent Ba(1)Sr12 cuboctahedra; corners with twelve Sr(1,1)Ba4Sr8 cuboctahedra; edges with eighteen Sr(1,1)Ba4Sr8 cuboctahedra; faces with eight equivalent Ba(1)Sr12 cuboctahedra; and faces with twelve Sr(1,1)Ba4Sr8 cuboctahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent Ba(1) and eight Sr(1,1) atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent Ba(1)Sr12 cuboctahedra; corners with fourteen Sr(1,1)Ba4Sr8 cuboctahedra; edges with six equivalent Ba(1)Sr12 cuboctahedra; edges with twelve Sr(1,1)Ba4Sr8 cuboctahedra; faces with four equivalent Ba(1)Sr12 cuboctahedra; and faces with sixteen Sr(1,1)Ba4Sr8 cuboctahedra. In the second Sr site, Sr(1) is bonded to four equivalent Ba(1) and eight Sr(1,1) atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent Ba(1)Sr12 cuboctahedra; corners with fourteen Sr(1,1)Ba4Sr8 cuboctahedra; edges with six equivalent Ba(1)Sr12 cuboctahedra; edges with twelve Sr(1,1)Ba4Sr8 cuboctahedra; faces with four equivalent Ba(1)Sr12 cuboctahedra; and faces with sixteen Sr(1,1)Ba4Sr8 cuboctahedra. is represented by the CIF card [CIF]
data_BaSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.761
_cell_length_c   7.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   473.158
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Sr  Sr2  1  0.165  0.330  0.250  1.0
  Sr  Sr3  1  0.670  0.835  0.250  1.0
  Sr  Sr4  1  0.165  0.835  0.250  1.0
  Sr  Sr5  1  0.835  0.670  0.750  1.0
  Sr  Sr6  1  0.330  0.165  0.750  1.0
  Sr  Sr7  1  0.835  0.165  0.750  1.0
[/CIF]
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The compound described by BaSr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve Sr(1,1) atoms to form BaSr12 cuboctahedra that share corners with six equivalent Ba(1)Sr12 cuboctahedra; corners with twelve Sr(1,1)Ba4Sr8 cuboctahedra; edges with eighteen Sr(1,1)Ba4Sr8 cuboctahedra; faces with eight equivalent Ba(1)Sr12 cuboctahedra; and faces with twelve Sr(1,1)Ba4Sr8 cuboctahedra. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent Ba(1) and eight Sr(1,1) atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent Ba(1)Sr12 cuboctahedra; corners with fourteen Sr(1,1)Ba4Sr8 cuboctahedra; edges with six equivalent Ba(1)Sr12 cuboctahedra; edges with twelve Sr(1,1)Ba4Sr8 cuboctahedra; faces with four equivalent Ba(1)Sr12 cuboctahedra; and faces with sixteen Sr(1,1)Ba4Sr8 cuboctahedra. In the second Sr site, Sr(1) is bonded to four equivalent Ba(1) and eight Sr(1,1) atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent Ba(1)Sr12 cuboctahedra; corners with fourteen Sr(1,1)Ba4Sr8 cuboctahedra; edges with six equivalent Ba(1)Sr12 cuboctahedra; edges with twelve Sr(1,1)Ba4Sr8 cuboctahedra; faces with four equivalent Ba(1)Sr12 cuboctahedra; and faces with sixteen Sr(1,1)Ba4Sr8 cuboctahedra. is represented by the CIF card [CIF]
data_BaSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.761
_cell_length_c   7.119
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   473.158
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Sr  Sr2  1  0.165  0.330  0.250  1.0
  Sr  Sr3  1  0.670  0.835  0.250  1.0
  Sr  Sr4  1  0.165  0.835  0.250  1.0
  Sr  Sr5  1  0.835  0.670  0.750  1.0
  Sr  Sr6  1  0.330  0.165  0.750  1.0
  Sr  Sr7  1  0.835  0.165  0.750  1.0
[/CIF]
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