data_CaCoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoCl
_chemical_formula_sum   'Ca1 Co1 Cl1'
_cell_volume   82.56
_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  0.73  0.73  0.73  1.0
  Co  Co2  1  0.46  0.46  0.46  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaCoCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCoCl
_chemical_formula_sum   'Ca3 Co3 Cl3'
_cell_volume   247.67
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.27  1.0
  Co  Co1  3  0.0  0.0  0.54  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Ca Co Cl
CaCoCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a body-centered cubic geometry to four equivalent Co(1) and four equivalent Cl(1) atoms. There are three shorter (2.92 Å) and one longer (3.26 Å) Ca(1)-Co(1) bond length. There are three shorter (2.92 Å) and one longer (3.26 Å) Ca(1)-Cl(1) bond length. Co(1) is bonded to four equivalent Ca(1) atoms to form distorted CoCa4 tetrahedra that share corners with four equivalent Cl(1)Ca4 tetrahedra, corners with twelve equivalent Co(1)Ca4 tetrahedra, and edges with six equivalent Cl(1)Ca4 tetrahedra. Cl(1) is bonded to four equivalent Ca(1) atoms to form distorted ClCa4 tetrahedra that share corners with four equivalent Co(1)Ca4 tetrahedra, corners with twelve equivalent Cl(1)Ca4 tetrahedra, and edges with six equivalent Co(1)Ca4 tetrahedra.