data_Ca4FeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4FeTc
_chemical_formula_sum   'Ca4 Fe1 Tc1'
_cell_volume   165.8
_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  0.27  0.27  0.45  1.0
  Ca  Ca1  1  0.27  0.45  0.27  1.0
  Ca  Ca2  1  0.45  0.27  0.27  1.0
  Ca  Ca3  1  0.45  0.45  0.45  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Tc  Tc5  1  0.18  0.18  0.18  1.0

data_Ca4FeTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   15.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4FeTc
_chemical_formula_sum   'Ca12 Fe3 Tc3'
_cell_volume   497.39
_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  9  0.06  0.12  0.67  1.0
  Ca  Ca1  3  0.0  0.0  0.55  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Tc  Tc3  3  0.0  0.0  0.82  1.0

Ca Ca Ca Ca Fe Tc
Ca4TcFe crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Tc(1), and one Fe(1) atom. The Ca(1)-Ca(2) bond length is 1.88 Å. Both Ca(1)-Ca(1) bond lengths are 1.08 Å. The Ca(1)-Tc(1) bond length is 2.36 Å. The Ca(1)-Fe(1) bond length is 2.93 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Tc(1) atoms. All Ca(2)-Tc(1) bond lengths are 3.69 Å. Tc(1) is bonded to three equivalent Ca(1), three equivalent Ca(2), and one Fe(1) atom to form distorted TcCa6Fe pentagonal bipyramids that share corners with six equivalent Tc(1)Ca6Fe pentagonal bipyramids and corners with three equivalent Fe(1)Ca3Tc trigonal pyramids. The Tc(1)-Fe(1) bond length is 2.72 Å. Fe(1) is bonded to three equivalent Ca(1) and one Tc(1) atom to form FeCa3Tc trigonal pyramids that share corners with three equivalent Tc(1)Ca6Fe pentagonal bipyramids.