The compound described by CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Pr(1,1,1) atoms to form CaPr12 cuboctahedra that share corners with six equivalent Ca(1)Pr12 cuboctahedra; corners with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra; edges with eighteen Pr(1,1,1)Ca4Pr8 cuboctahedra; faces with eight equivalent Ca(1)Pr12 cuboctahedra; and faces with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. In the second Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. In the third Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. is represented by the CIF file [CIF]
data_CaPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   7.541
_cell_length_c   6.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   298.903
_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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Pr  Pr2  1  0.165  0.330  0.250  1.0
  Pr  Pr3  1  0.670  0.835  0.250  1.0
  Pr  Pr4  1  0.165  0.835  0.250  1.0
  Pr  Pr5  1  0.835  0.670  0.750  1.0
  Pr  Pr6  1  0.330  0.165  0.750  1.0
  Pr  Pr7  1  0.835  0.165  0.750  1.0
[/CIF]
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The compound described by CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to twelve Pr(1,1,1) atoms to form CaPr12 cuboctahedra that share corners with six equivalent Ca(1)Pr12 cuboctahedra; corners with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra; edges with eighteen Pr(1,1,1)Ca4Pr8 cuboctahedra; faces with eight equivalent Ca(1)Pr12 cuboctahedra; and faces with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. In the second Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. In the third Pr site, Pr(1) is bonded to four equivalent Ca(1) and eight Pr(1,1) atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent Ca(1)Pr12 cuboctahedra; corners with fourteen Pr(1,1,1)Ca4Pr8 cuboctahedra; edges with six equivalent Ca(1)Pr12 cuboctahedra; edges with twelve Pr(1,1)Ca4Pr8 cuboctahedra; faces with four equivalent Ca(1)Pr12 cuboctahedra; and faces with sixteen Pr(1,1,1)Ca4Pr8 cuboctahedra. is represented by the CIF file [CIF]
data_CaPr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.541
_cell_length_b   7.541
_cell_length_c   6.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   298.903
_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
  Ca  Ca0  1  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Pr  Pr2  1  0.165  0.330  0.250  1.0
  Pr  Pr3  1  0.670  0.835  0.250  1.0
  Pr  Pr4  1  0.165  0.835  0.250  1.0
  Pr  Pr5  1  0.835  0.670  0.750  1.0
  Pr  Pr6  1  0.330  0.165  0.750  1.0
  Pr  Pr7  1  0.835  0.165  0.750  1.0
[/CIF]
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