data_HfPt4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPt4Se
_chemical_formula_sum   'Hf1 Pt4 Se1'
_cell_volume   106.0
_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  Hf0  1  0.63  0.63  0.63  1.0
  Pt  Pt1  1  0.69  0.82  0.69  1.0
  Pt  Pt2  1  0.82  0.69  0.69  1.0
  Pt  Pt3  1  0.82  0.82  0.82  1.0
  Pt  Pt4  1  0.69  0.69  0.82  1.0
  Se  Se5  1  0.0  0.0  0.0  1.0

data_HfPt4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfPt4Se
_chemical_formula_sum   'Hf3 Pt12 Se3'
_cell_volume   318.0
_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
  Hf  Hf0  3  0.0  0.0  0.37  1.0
  Pt  Pt1  9  0.04  0.08  0.26  1.0
  Pt  Pt2  3  0.0  0.0  0.18  1.0
  Se  Se3  3  0.0  0.0  0.0  1.0

Hf Pt Pt Pt Pt Se
Hf Pt Pt Pt Pt Se 0 4 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 4 o o o 1 2 o o o 1 3 o o o 1 5 + + + 1 5 + + o 1 5 o + + 2 4 o o o 2 3 o o o 2 5 + + + 2 5 + + o 2 5 + o + 3 4 o o o 3 5 + + + 4 5 + + + 4 5 + o + 4 5 o + + 
HfPt4Se crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 3-coordinate geometry to three equivalent Pt(1) and three equivalent Pt(2) atoms. All Hf(1)-Pt(1) bond lengths are 1.37 Å. All Hf(1)-Pt(2) bond lengths are 3.62 Å. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a 3-coordinate geometry to one Hf(1), one Pt(2), and two equivalent Pt(1) atoms. The Pt(1)-Pt(2) bond length is 1.16 Å. Both Pt(1)-Pt(1) bond lengths are 0.67 Å. In the second Pt site, Pt(2) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent Pt(1), and one Se(1) atom. The Pt(2)-Se(1) bond length is 2.35 Å. Se(1) is bonded in a distorted single-bond geometry to one Pt(2) atom.