data_CaGaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGaTc2
_chemical_formula_sum   'Ca1 Ga1 Tc2'
_cell_volume   67.09
_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
  Ga  Ga1  1  0.84  0.84  0.84  1.0
  Tc  Tc2  1  0.23  0.23  0.23  1.0
  Tc  Tc3  1  0.61  0.61  0.61  1.0

data_CaGaTc2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaGaTc2
_chemical_formula_sum   'Ca3 Ga3 Tc6'
_cell_volume   201.26
_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
  Ga  Ga1  3  0.0  0.0  0.16  1.0
  Tc  Tc2  3  0.0  0.0  0.39  1.0
  Tc  Tc3  3  0.0  0.0  0.77  1.0

Ca Ga Tc Tc
Ca Ga Tc Tc 0 1 - - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 o + o 1 3 + o o 1 3 o o + 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
CaTc2Ga crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Tc(1), three equivalent Tc(2), and one Ga(1) atom. The Ca(1)-Tc(1) bond length is 2.51 Å. All Ca(1)-Tc(2) bond lengths are 2.70 Å. The Ca(1)-Ga(1) bond length is 1.81 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. In the second Tc site, Tc(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Ga(1) atom. The Tc(2)-Ga(1) bond length is 2.51 Å. Ga(1) is bonded in a single-bond geometry to one Ca(1) and one Tc(2) atom.