data_HfFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfFe2Tc
_chemical_formula_sum   'Hf1 Fe2 Tc1'
_cell_volume   57.59
_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
  Hf  Hf2  1  0.0  0.0  1.0  1.0
  Fe  Fe0  1  0.55  0.55  0.38  1.0
  Fe  Fe1  1  0.55  0.55  0.62  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_HfFe2Tc
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   6.0
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   HfFe2Tc
_chemical_formula_sum   'Hf2 Fe4 Tc2'
_cell_volume   115.18
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Hf  Hf0  2  0.5  0.0  0.0  1.0
  Fe  Fe1  4  0.12  0.0  0.55  1.0
  Tc  Tc2  2  0.5  0.0  0.0  1.0

Hf Fe Fe Tc 0 3 o o + 1 2 o o o 
HfTcFe2 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to three equivalent Hf(1); one Tc(1); and eight Fe(1,1,1,1) atoms to form distorted HfHf3Fe8Tc cuboctahedra that share corners with two equivalent Hf(1)Hf3Fe8Tc cuboctahedra; corners with four equivalent Tc(1)Hf4Fe8Tc4 cuboctahedra; faces with eight Hf(1,1)Hf3Fe8Tc cuboctahedra; and faces with nine Tc(1,1)Hf4Fe8Tc4 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 3.10 Å. The Hf(1)-Tc(1) bond length is 3.10 Å. There are a spread of Hf(1)-Fe(1,1,1,1) bond distances ranging from 3.02-3.32 Å. In the second Hf site, Hf(1) is bonded to three equivalent Hf(1); four equivalent Tc(1); and eight Fe(1,1,1,1) atoms to form HfHf3Fe8Tc4 cuboctahedra that share corners with two equivalent Hf(1)Hf3Fe8Tc4 cuboctahedra; corners with three equivalent Tc(1)HfFe8Tc4 cuboctahedra;  an edgeedge with one Tc(1)HfFe8Tc4 cuboctahedra; edges with two equivalent Hf(1)Hf3Fe8Tc4 cuboctahedra; faces with eight Hf(1,1)Hf3Fe8Tc cuboctahedra; and faces with nine Tc(1,1)Hf4Fe8Tc4 cuboctahedra. All Hf(1)-Tc(1) bond lengths are 3.10 Å. There are a spread of Hf(1)-Fe(1,1,1,1) bond distances ranging from 3.02-3.32 Å. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to four equivalent Hf(1); four equivalent Tc(1); and eight Fe(1,1,1,1) atoms to form distorted TcHf4Fe8Tc4 cuboctahedra that share corners with four equivalent Hf(1)Hf3Fe8Tc cuboctahedra; edges with four equivalent Tc(1)Hf4Fe8Tc4 cuboctahedra; faces with eight Tc(1,1)Hf4Fe8Tc4 cuboctahedra; and faces with nine Hf(1,1)Hf3Fe8Tc cuboctahedra. All Tc(1)-Tc(1) bond lengths are 3.10 Å. There are a spread of Tc(1)-Fe(1,1,1,1) bond distances ranging from 3.02-3.32 Å. In the second Tc site, Tc(1) is bonded to one Hf(1); four equivalent Tc(1); and eight Fe(1,1,1,1) atoms to form TcHfFe8Tc4 cuboctahedra that share corners with three equivalent Hf(1)Hf3Fe8Tc4 cuboctahedra; corners with four equivalent Tc(1)HfFe8Tc4 cuboctahedra;  an edgeedge with one Hf(1)Hf3Fe8Tc4 cuboctahedra; faces with eight Tc(1,1)Hf4Fe8Tc4 cuboctahedra; and faces with nine Hf(1,1)Hf3Fe8Tc cuboctahedra. There are a spread of Tc(1)-Fe(1,1,1,1) bond distances ranging from 3.02-3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to four Hf(1,1); four Tc(1,1); and one Fe(1) atom. The Fe(1)-Fe(1) bond length is 1.43 Å. In the second Fe site, Fe(1) is bonded in a 1-coordinate geometry to four Hf(1,1); four Tc(1,1); and one Fe(1) atom. In the third Fe site, Fe(1) is bonded in a distorted single-bond geometry to four Hf(1,1); four Tc(1,1); and one Fe(1) atom. The Fe(1)-Fe(1) bond length is 1.43 Å. In the fourth Fe site, Fe(1) is bonded in a 1-coordinate geometry to four Hf(1,1); four Tc(1,1); and one Fe(1) atom.