data_CaTiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiCl2
_chemical_formula_sum   'Ca1 Ti1 Cl2'
_cell_volume   84.38
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.48  0.48  0.48  1.0
  Cl  Cl1  1  0.74  0.74  0.74  1.0
  Cl  Cl2  1  0.22  0.22  0.22  1.0

data_CaTiCl2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTiCl2
_chemical_formula_sum   'Ca3 Ti3 Cl6'
_cell_volume   253.14
_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  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.52  1.0
  Cl  Cl2  3  0.0  0.0  0.26  1.0
  Cl  Cl3  3  0.0  0.0  0.78  1.0

Ca Ti Cl Cl
CaTiCl2 is Heusler structured and crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. There are three shorter (2.98 Å) and one longer (3.13 Å) Ca(1)-Cl(1) bond length. There is one shorter (2.68 Å) and three longer (3.14 Å) Ca(1)-Cl(2) bond lengths. Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Cl(1) and four equivalent Cl(2) atoms. There are three shorter (2.98 Å) and one longer (3.13 Å) Ti(1)-Cl(1) bond length. There are three shorter (2.98 Å) and one longer (3.13 Å) Ti(1)-Cl(2) bond length. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Ti(1) atoms. In the second Cl site, Cl(2) is bonded in a body-centered cubic geometry to four equivalent Ca(1) and four equivalent Ti(1) atoms.