The crystal structure described by CaHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form CaHo12 cuboctahedra that share corners with four equivalent Ca(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Ca(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoCa4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Ca4Ho8 cuboctahedra. In the second Ho site, Ho(2) is bonded to four equivalent Ca(1) and eight equivalent Ho(1) atoms to form HoCa4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Ca4Ho8 cuboctahedra, corners with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with six equivalent Ca(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. is represented by the CIF card [CIF]
data_CaHo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.213
_cell_length_b   6.213
_cell_length_c   6.213
_cell_angle_alpha   131.646
_cell_angle_beta   131.646
_cell_angle_gamma   70.789
_symmetry_Int_Tables_number   1
_cell_volume   131.186
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ho  Ho1  1  0.750  0.250  0.500  1.0
  Ho  Ho2  1  0.250  0.750  0.500  1.0
  Ho  Ho3  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by CaHo3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent Ho(2) and eight equivalent Ho(1) atoms to form CaHo12 cuboctahedra that share corners with four equivalent Ca(1)Ho12 cuboctahedra, corners with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with six equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to four equivalent Ca(1), four equivalent Ho(1), and four equivalent Ho(2) atoms to form HoCa4Ho8 cuboctahedra that share corners with twelve equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(1)Ca4Ho8 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with four equivalent Ca(1)Ho12 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, and faces with ten equivalent Ho(1)Ca4Ho8 cuboctahedra. In the second Ho site, Ho(2) is bonded to four equivalent Ca(1) and eight equivalent Ho(1) atoms to form HoCa4Ho8 cuboctahedra that share corners with four equivalent Ho(2)Ca4Ho8 cuboctahedra, corners with eight equivalent Ca(1)Ho12 cuboctahedra, edges with eight equivalent Ho(2)Ca4Ho8 cuboctahedra, edges with sixteen equivalent Ho(1)Ca4Ho8 cuboctahedra, faces with four equivalent Ho(2)Ca4Ho8 cuboctahedra, faces with six equivalent Ca(1)Ho12 cuboctahedra, and faces with eight equivalent Ho(1)Ca4Ho8 cuboctahedra. is represented by the CIF card [CIF]
data_CaHo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.213
_cell_length_b   6.213
_cell_length_c   6.213
_cell_angle_alpha   131.646
_cell_angle_beta   131.646
_cell_angle_gamma   70.789
_symmetry_Int_Tables_number   1
_cell_volume   131.186
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Ho  Ho1  1  0.750  0.250  0.500  1.0
  Ho  Ho2  1  0.250  0.750  0.500  1.0
  Ho  Ho3  1  0.500  0.500  0.000  1.0
[/CIF]
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