data_CaFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Tc
_chemical_formula_sum   'Ca1 Fe2 Tc1'
_cell_volume   63.02
_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
  Fe  Fe1  1  0.5  0.5  0.23  1.0
  Fe  Fe2  1  0.5  0.5  0.81  1.0
  Tc  Tc3  1  0.0  0.0  0.52  1.0

data_CaFe2Tc
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CaFe2Tc
_chemical_formula_sum   'Ca1 Fe2 Tc1'
_cell_volume   63.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Fe  Fe1  1  0.5  0.5  0.23  1.0
  Fe  Fe2  1  0.5  0.5  0.81  1.0
  Tc  Tc3  1  0.0  0.0  0.52  1.0

Ca Fe Fe Tc
Ca Fe Fe Tc 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 3 o o - 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
CaTcFe2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a body-centered cubic geometry to one Tc(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. The Ca(1)-Tc(1) bond length is 3.37 Å. There are a spread of Ca(1)-Fe(1) bond distances ranging from 2.65-2.68 Å. There are a spread of Ca(1)-Fe(2) bond distances ranging from 2.47-2.51 Å. Tc(1) is bonded in a 13-coordinate geometry to one Ca(1), four equivalent Tc(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. All Tc(1)-Tc(1) bond lengths are 2.99 Å. There are a spread of Tc(1)-Fe(1) bond distances ranging from 2.94-2.96 Å. There are a spread of Tc(1)-Fe(2) bond distances ranging from 2.94-2.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Tc(1) atoms. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Tc(1) atoms.