data_Ca2TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiCr
_chemical_formula_sum   'Ca2 Ti1 Cr1'
_cell_volume   99.4
_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  0.52  0.52  0.52  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.68  0.68  0.68  1.0
  Cr  Cr2  1  0.84  0.84  0.84  1.0

data_Ca2TiCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TiCr
_chemical_formula_sum   'Ca6 Ti3 Cr3'
_cell_volume   298.21
_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
  Ca  Ca1  3  0.0  0.0  0.48  1.0
  Ti  Ti2  3  0.0  0.0  0.32  1.0
  Cr  Cr3  3  0.0  0.0  0.16  1.0

Ca Ca Ti Cr
Ca2TiCr crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ti(1) and three equivalent Cr(1) atoms to form distorted CaTiCr3 trigonal pyramids that share  a cornercorner with one Cr(1)Ca4Ti trigonal bipyramid, corners with three equivalent Ti(1)Ca4Cr trigonal bipyramids, and corners with six equivalent Ca(1)TiCr3 trigonal pyramids. The Ca(1)-Ti(1) bond length is 2.06 Å. All Ca(1)-Cr(1) bond lengths are 3.00 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to three equivalent Ti(1) and one Cr(1) atom. All Ca(2)-Ti(1) bond lengths are 3.00 Å. The Ca(2)-Cr(1) bond length is 2.06 Å. Ti(1) is bonded to one Ca(1), three equivalent Ca(2), and one Cr(1) atom to form distorted TiCa4Cr trigonal bipyramids that share corners with six equivalent Ti(1)Ca4Cr trigonal bipyramids, corners with three equivalent Ca(1)TiCr3 trigonal pyramids, and edges with three equivalent Cr(1)Ca4Ti trigonal bipyramids. The Ti(1)-Cr(1) bond length is 2.06 Å. Cr(1) is bonded to one Ca(2), three equivalent Ca(1), and one Ti(1) atom to form distorted CrCa4Ti trigonal bipyramids that share corners with six equivalent Cr(1)Ca4Ti trigonal bipyramids,  a cornercorner with one Ca(1)TiCr3 trigonal pyramid, and edges with three equivalent Ti(1)Ca4Cr trigonal bipyramids.