data_HfCoSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.11
_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   'Hf6 Co6 Sn6'
_cell_volume   321.62
_cell_formula_units_Z   6
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  Hf6  1  0.02  0.7  0.0  1.0
  Hf  Hf7  1  0.63  0.56  0.0  1.0
  Hf  Hf8  1  0.97  0.0  0.0  1.0
  Hf  Hf9  1  0.02  0.7  0.56  1.0
  Hf  Hf10  1  0.63  0.56  0.56  1.0
  Hf  Hf11  1  0.97  0.0  0.56  1.0
  Co  Co0  1  0.0  0.0  0.78  1.0
  Co  Co1  1  0.0  0.0  0.34  1.0
  Co  Co2  1  0.61  0.09  0.39  1.0
  Co  Co3  1  0.61  0.09  0.16  1.0
  Co  Co4  1  0.0  0.17  0.72  1.0
  Co  Co5  1  0.0  0.17  0.95  1.0
  Sn  Sn12  1  0.96  0.86  0.78  1.0
  Sn  Sn13  1  0.29  0.56  0.78  1.0
  Sn  Sn14  1  0.75  0.09  0.78  1.0
  Sn  Sn15  1  0.57  0.39  0.34  1.0
  Sn  Sn16  1  0.9  0.7  0.34  1.0
  Sn  Sn17  1  0.37  0.16  0.34  1.0

data_HfCoSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.11
_cell_length_b   7.23
_cell_length_c   7.23
_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   'Hf6 Co6 Sn6'
_cell_volume   321.62
_cell_formula_units_Z   6
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  -0.0  0.02  0.7  1.0
  Hf  Hf1  1  -0.0  0.63  0.56  1.0
  Hf  Hf2  1  0.0  0.97  0.0  1.0
  Hf  Hf3  1  0.56  0.02  0.7  1.0
  Hf  Hf4  1  0.56  0.63  0.56  1.0
  Hf  Hf5  1  0.56  0.97  0.0  1.0
  Co  Co6  1  0.16  0.61  0.09  1.0
  Co  Co7  1  0.34  0.0  0.0  1.0
  Co  Co8  1  0.39  0.61  0.09  1.0
  Co  Co9  1  0.72  -0.0  0.17  1.0
  Co  Co10  1  0.78  0.0  0.0  1.0
  Co  Co11  1  0.95  -0.0  0.17  1.0
  Sn  Sn12  1  0.34  0.37  0.16  1.0
  Sn  Sn13  1  0.34  0.57  0.39  1.0
  Sn  Sn14  1  0.34  0.9  0.7  1.0
  Sn  Sn15  1  0.78  0.29  0.56  1.0
  Sn  Sn16  1  0.78  0.75  0.09  1.0
  Sn  Sn17  1  0.78  0.96  0.86  1.0

Hf Hf Hf Hf Hf Hf Co Co Co Co Co Co Sn Sn Sn Sn Sn Sn
HfCoSn crystallizes in the triclinic P1 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 3-coordinate geometry to one Hf(2), one Sn(1), one Sn(2), and one Sn(5) atom. The Hf(1)-Hf(2) bond length is 2.45 Å. The Hf(1)-Sn(1) bond length is 2.13 Å. The Hf(1)-Sn(2) bond length is 3.06 Å. The Hf(1)-Sn(5) bond length is 2.53 Å. In the second Hf site, Hf(2) is bonded in a 5-coordinate geometry to one Hf(1), one Sn(1), one Sn(2), one Sn(4), and one Sn(5) atom. The Hf(2)-Sn(1) bond length is 2.79 Å. The Hf(2)-Sn(2) bond length is 2.95 Å. The Hf(2)-Sn(4) bond length is 2.60 Å. The Hf(2)-Sn(5) bond length is 2.92 Å. In the third Hf site, Hf(3) is bonded in a distorted single-bond geometry to one Co(1) and one Co(6) atom. The Hf(3)-Co(1) bond length is 1.60 Å. The Hf(3)-Co(6) bond length is 1.19 Å. In the fourth Hf site, Hf(4) is bonded in a 2-coordinate geometry to one Sn(1), one Sn(2), and one Sn(5) atom. The Hf(4)-Sn(1) bond length is 2.13 Å. The Hf(4)-Sn(2) bond length is 3.06 Å. The Hf(4)-Sn(5) bond length is 1.79 Å. In the fifth Hf site, Hf(5) is bonded in a 1-coordinate geometry to one Sn(2), one Sn(4), and one Sn(5) atom. The Hf(5)-Sn(2) bond length is 2.95 Å. The Hf(5)-Sn(4) bond length is 1.88 Å. The Hf(5)-Sn(5) bond length is 2.31 Å. In the sixth Hf site, Hf(6) is bonded in a 4-coordinate geometry to one Co(1), one Co(2), one Co(3), one Co(5), and one Sn(1) atom. The Hf(6)-Co(1) bond length is 1.60 Å. The Hf(6)-Co(2) bond length is 1.60 Å. The Hf(6)-Co(3) bond length is 3.13 Å. The Hf(6)-Co(5) bond length is 1.63 Å. The Hf(6)-Sn(1) bond length is 1.84 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one Hf(3), one Hf(6), one Co(5), and one Sn(1) atom. The Co(1)-Co(5) bond length is 1.30 Å. The Co(1)-Sn(1) bond length is 0.87 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to one Hf(6), one Sn(5), and one Sn(6) atom. The Co(2)-Sn(5) bond length is 1.91 Å. The Co(2)-Sn(6) bond length is 2.30 Å. In the third Co site, Co(3) is bonded in a 5-coordinate geometry to one Hf(6), one Co(4), one Sn(3), one Sn(4), and one Sn(6) atom. The Co(3)-Co(4) bond length is 1.63 Å. The Co(3)-Sn(3) bond length is 2.92 Å. The Co(3)-Sn(4) bond length is 2.42 Å. The Co(3)-Sn(6) bond length is 2.15 Å. In the fourth Co site, Co(4) is bonded in a 1-coordinate geometry to one Co(3) atom. In the fifth Co site, Co(5) is bonded in a 5-coordinate geometry to one Hf(6), one Co(1), one Co(6), one Sn(2), and one Sn(3) atom. The Co(5)-Co(6) bond length is 1.63 Å. The Co(5)-Sn(2) bond length is 2.54 Å. The Co(5)-Sn(3) bond length is 1.62 Å. In the sixth Co site, Co(6) is bonded in a single-bond geometry to one Hf(3), one Co(5), and one Sn(2) atom. The Co(6)-Sn(2) bond length is 2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Hf(1), one Hf(2), one Hf(4), one Hf(6), and one Co(1) atom. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Hf(1), one Hf(2), one Hf(4), one Hf(5), one Co(5), and one Co(6) atom. In the third Sn site, Sn(3) is bonded in a 1-coordinate geometry to one Co(3) and one Co(5) atom. In the fourth Sn site, Sn(4) is bonded in a 1-coordinate geometry to one Hf(2), one Hf(5), one Co(3), and one Sn(6) atom. The Sn(4)-Sn(6) bond length is 1.57 Å. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), one Hf(4), one Hf(5), and one Co(2) atom. In the sixth Sn site, Sn(6) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Sn(4) atom.