The compound described by CaBBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent B(1) and four equivalent Bi(1) atoms. B(1) is bonded to four equivalent Ca(1) atoms to form BCa4 tetrahedra that share corners with four equivalent Bi(1)Ca4 tetrahedra, corners with twelve equivalent B(1)Ca4 tetrahedra, and edges with six equivalent Bi(1)Ca4 tetrahedra. Bi(1) is bonded to four equivalent Ca(1) atoms to form BiCa4 tetrahedra that share corners with four equivalent B(1)Ca4 tetrahedra, corners with twelve equivalent Bi(1)Ca4 tetrahedra, and edges with six equivalent B(1)Ca4 tetrahedra. is represented by the CIF file [CIF]
data_CaBiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   4.883
_cell_length_c   4.883
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   82.338
_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  0.750  0.750  0.750  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by CaBBi is half-Heusler structured and crystallizes in the cubic F-43m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent B(1) and four equivalent Bi(1) atoms. B(1) is bonded to four equivalent Ca(1) atoms to form BCa4 tetrahedra that share corners with four equivalent Bi(1)Ca4 tetrahedra, corners with twelve equivalent B(1)Ca4 tetrahedra, and edges with six equivalent Bi(1)Ca4 tetrahedra. Bi(1) is bonded to four equivalent Ca(1) atoms to form BiCa4 tetrahedra that share corners with four equivalent B(1)Ca4 tetrahedra, corners with twelve equivalent Bi(1)Ca4 tetrahedra, and edges with six equivalent B(1)Ca4 tetrahedra. is represented by the CIF file [CIF]
data_CaBiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.883
_cell_length_b   4.883
_cell_length_c   4.883
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   82.338
_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  0.750  0.750  0.750  1.0
  Bi  Bi1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.000  0.000  0.000  1.0
[/CIF]
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