data_Ca2TiTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiTc
_chemical_formula_sum   'Ca2 Ti1 Tc1'
_cell_volume   85.38
_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  0.24  0.24  0.24  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.49  0.49  0.49  1.0
  Tc  Tc2  1  0.75  0.75  0.75  1.0

data_Ca2TiTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2TiTc
_chemical_formula_sum   'Ca6 Ti3 Tc3'
_cell_volume   256.13
_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  0.76  1.0
  Ti  Ti2  3  0.0  0.0  0.51  1.0
  Tc  Tc3  3  0.0  0.0  0.25  1.0

Ca Ca Ti Tc
Ca2TiTc crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to four equivalent Ca(2), four equivalent Ti(1), and six equivalent Tc(1) atoms. There is one shorter (2.93 Å) and three longer (3.06 Å) Ca(1)-Ca(2) bond lengths. There are three shorter (3.02 Å) and one longer (3.06 Å) Ca(1)-Ti(1) bond length. There are three shorter (3.46 Å) and three longer (3.53 Å) Ca(1)-Tc(1) bond lengths. In the second Ca site, Ca(2) is bonded to four equivalent Ca(1) and four equivalent Tc(1) atoms to form distorted edge-sharing CaCa4Tc4 tetrahedra. There are three shorter (3.02 Å) and one longer (3.06 Å) Ca(2)-Tc(1) bond length. Ti(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Tc(1) atoms. There are three shorter (3.02 Å) and one longer (3.06 Å) Ti(1)-Tc(1) bond length. Tc(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(2), six equivalent Ca(1), and four equivalent Ti(1) atoms.