The structure described by CaFH 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 H(1) and four equivalent F(1) atoms. H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent H(1)Ca4 tetrahedra, and edges with six equivalent F(1)Ca4 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent H(1)Ca4 tetrahedra, corners with twelve equivalent F(1)Ca4 tetrahedra, and edges with six equivalent H(1)Ca4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.875
_cell_length_b   3.875
_cell_length_c   3.875
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   41.146
_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  0.250  0.250  0.250  1.0
  H  H1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by CaFH 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 H(1) and four equivalent F(1) atoms. H(1) is bonded to four equivalent Ca(1) atoms to form HCa4 tetrahedra that share corners with four equivalent F(1)Ca4 tetrahedra, corners with twelve equivalent H(1)Ca4 tetrahedra, and edges with six equivalent F(1)Ca4 tetrahedra. F(1) is bonded to four equivalent Ca(1) atoms to form FCa4 tetrahedra that share corners with four equivalent H(1)Ca4 tetrahedra, corners with twelve equivalent F(1)Ca4 tetrahedra, and edges with six equivalent H(1)Ca4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaHF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.875
_cell_length_b   3.875
_cell_length_c   3.875
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   41.146
_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  0.250  0.250  0.250  1.0
  H  H1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.500  0.500  0.500  1.0
[/CIF]
.