data_HfCoSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93
_cell_length_b   7.93
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoSn
_chemical_formula_sum   'Hf3 Co3 Sn3'
_cell_volume   166.36
_cell_formula_units_Z   3
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  Hf3  1  0.4  0.0  0.53  1.0
  Hf  Hf4  1  0.8  0.08  0.53  1.0
  Hf  Hf5  1  0.77  0.79  0.53  1.0
  Co  Co0  1  0.07  0.0  0.0  1.0
  Co  Co1  1  0.47  0.39  0.0  1.0
  Co  Co2  1  0.43  0.48  0.0  1.0
  Sn  Sn6  1  0.0  0.58  0.53  1.0
  Sn  Sn7  1  0.97  0.29  0.53  1.0
  Sn  Sn8  1  0.0  0.0  0.0  1.0

data_HfCoSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   7.93
_cell_length_c   7.93
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoSn
_chemical_formula_sum   'Hf3 Co3 Sn3'
_cell_volume   166.36
_cell_formula_units_Z   3
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  Hf0  1  0.53  0.4  0.0  1.0
  Hf  Hf1  1  0.53  0.77  0.79  1.0
  Hf  Hf2  1  0.53  0.8  0.08  1.0
  Co  Co3  1  0.0  0.07  0.0  1.0
  Co  Co4  1  0.0  0.47  0.39  1.0
  Co  Co5  1  0.0  0.43  0.48  1.0
  Sn  Sn6  1  0.0  0.0  0.0  1.0
  Sn  Sn7  1  0.53  -0.0  0.58  1.0
  Sn  Sn8  1  0.53  0.97  0.29  1.0

Hf Hf Hf Co Co Co Sn Sn Sn
Hf Hf Hf Co Co Co Sn Sn Sn 0 6 o - o 0 8 o o o 0 8 o o + 0 4 o o o 0 4 o o + 0 3 o o o 0 3 o o + 0 0 o o + 0 1 o o o 1 7 o o o 1 2 o - o 2 8 + + o 2 8 + + + 2 3 + + o 2 3 + + + 3 8 o o o 4 5 o o o 6 7 - o o 
HfCoSn crystallizes in the triclinic P1 space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to one Hf(2), two equivalent Hf(1), two equivalent Co(1), two equivalent Co(2), and one Sn(1) atom. The Hf(1)-Hf(2) bond length is 2.95 Å. Both Hf(1)-Hf(1) bond lengths are 3.05 Å. There is one shorter (3.00 Å) and one longer (3.08 Å) Hf(1)-Co(1) bond length. There is one shorter (3.18 Å) and one longer (3.25 Å) Hf(1)-Co(2) bond length. The Hf(1)-Sn(1) bond length is 3.25 Å. In the second Hf site, Hf(2) is bonded in a distorted single-bond geometry to one Hf(1), one Hf(3), and one Sn(2) atom. The Hf(2)-Hf(3) bond length is 2.12 Å. The Hf(2)-Sn(2) bond length is 1.54 Å. In the third Hf site, Hf(3) is bonded in a 6-coordinate geometry to one Hf(2), two equivalent Co(3), one Sn(1), and two equivalent Sn(3) atoms. There is one shorter (2.94 Å) and one longer (3.02 Å) Hf(3)-Co(3) bond length. The Hf(3)-Sn(1) bond length is 3.07 Å. There is one shorter (2.27 Å) and one longer (2.38 Å) Hf(3)-Sn(3) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a single-bond geometry to two equivalent Hf(1) and one Sn(3) atom. The Co(1)-Sn(3) bond length is 0.52 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to two equivalent Hf(1) and one Co(3) atom. The Co(2)-Co(3) bond length is 0.93 Å. In the third Co site, Co(3) is bonded in a distorted single-bond geometry to two equivalent Hf(3) and one Co(2) atom. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(3), and one Sn(2) atom. The Sn(1)-Sn(2) bond length is 2.18 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to one Hf(2) and one Sn(1) atom. In the third Sn site, Sn(3) is bonded in a distorted single-bond geometry to two equivalent Hf(3) and one Co(1) atom.