data_Ca2ZnTc
_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   Ca2ZnTc
_chemical_formula_sum   'Ca2 Zn1 Tc1'
_cell_volume   85.23
_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  0.75  0.75  0.75  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.49  0.49  0.49  1.0
  Tc  Tc2  1  0.24  0.24  0.24  1.0

data_Ca2ZnTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2ZnTc
_chemical_formula_sum   'Ca6 Zn3 Tc3'
_cell_volume   255.68
_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  0.25  1.0
  Zn  Zn2  3  0.0  0.0  0.51  1.0
  Tc  Tc3  3  0.0  0.0  0.76  1.0

Ca Ca Zn Tc
Ca Ca Zn Tc 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
Ca2TcZn crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent Tc(1) and four equivalent Zn(1) atoms to form distorted CaZn4Tc6 tetrahedra that share corners with six equivalent Ca(1)Zn4Tc6 tetrahedra, corners with twelve equivalent Ca(2)Tc4 tetrahedra, faces with four equivalent Ca(2)Tc4 tetrahedra, and faces with twelve equivalent Ca(1)Zn4Tc6 tetrahedra. There are three shorter (3.44 Å) and three longer (3.54 Å) Ca(1)-Tc(1) bond lengths. There are three shorter (3.01 Å) and one longer (3.07 Å) Ca(1)-Zn(1) bond length. In the second Ca site, Ca(2) is bonded to four equivalent Tc(1) atoms to form distorted CaTc4 tetrahedra that share corners with twelve equivalent Ca(2)Tc4 tetrahedra, corners with twelve equivalent Ca(1)Zn4Tc6 tetrahedra, and faces with four equivalent Ca(1)Zn4Tc6 tetrahedra. There is one shorter (2.90 Å) and three longer (3.07 Å) Ca(2)-Tc(1) bond lengths. Tc(1) is bonded in a 14-coordinate geometry to four equivalent Ca(2), six equivalent Ca(1), and four equivalent Zn(1) atoms. There are three shorter (3.01 Å) and one longer (3.07 Å) Tc(1)-Zn(1) bond length. Zn(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Tc(1) atoms.