data_CaTc4Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc4Cl
_chemical_formula_sum   'Ca1 Tc4 Cl1'
_cell_volume   107.0
_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  0.65  0.65  0.65  1.0
  Tc  Tc2  1  0.72  0.72  0.82  1.0
  Tc  Tc3  1  0.72  0.82  0.72  1.0
  Tc  Tc4  1  0.82  0.72  0.72  1.0
  Tc  Tc5  1  0.82  0.82  0.82  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaTc4Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   13.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTc4Cl
_chemical_formula_sum   'Ca3 Tc12 Cl3'
_cell_volume   321.01
_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  0.35  1.0
  Tc  Tc1  9  0.03  0.07  0.25  1.0
  Tc  Tc2  3  0.0  0.0  0.18  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Ca Tc Tc Tc Tc Cl
Ca Tc Tc Tc Tc Cl 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + + 1 5 + + o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + + 2 5 + + o 2 5 + o + 2 5 o + + 3 4 o o o 3 5 + + + 3 5 + + o 3 5 o + + 3 5 + o + 4 5 + + + 
CaTc3TcCl is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaTc3 clusters and three TcCl clusters. In each CaTc3 cluster, Ca(1) is bonded in a 3-coordinate geometry to three equivalent Tc(1) atoms. All Ca(1)-Tc(1) bond lengths are 1.33 Å. Tc(1) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent Tc(1) atoms. Both Tc(1)-Tc(1) bond lengths are 0.54 Å. In each TcCl cluster, Tc(2) is bonded in a distorted single-bond geometry to one Cl(1) atom. The Tc(2)-Cl(1) bond length is 2.37 Å. Cl(1) is bonded in a distorted single-bond geometry to one Tc(2) atom.