data_HfAgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAgSe
_chemical_formula_sum   'Hf1 Ag1 Se1'
_cell_volume   68.47
_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  Hf1  1  0.62  0.62  0.62  1.0
  Ag  Ag0  1  0.25  0.25  0.25  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_HfAgSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfAgSe
_chemical_formula_sum   'Hf3 Ag3 Se3'
_cell_volume   205.4
_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  0.38  1.0
  Ag  Ag1  3  0.0  0.0  0.75  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

Hf Ag Se
Hf Ag Se 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
HfAgSe is alpha boron-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a hexagonal planar geometry to three equivalent Ag(1) and three equivalent Se(1) atoms. All Hf(1)-Ag(1) bond lengths are 2.70 Å. All Hf(1)-Se(1) bond lengths are 2.70 Å. Ag(1) is bonded to three equivalent Hf(1) and four equivalent Se(1) atoms to form distorted AgHf3Se4 hexagonal pyramids that share corners with three equivalent Se(1)Hf3Ag4 hexagonal pyramids, corners with six equivalent Ag(1)Hf3Se4 hexagonal pyramids, edges with three equivalent Se(1)Hf3Ag4 hexagonal pyramids, and edges with six equivalent Ag(1)Hf3Se4 hexagonal pyramids. There is one shorter (2.78 Å) and three longer (2.82 Å) Ag(1)-Se(1) bond lengths. Se(1) is bonded to three equivalent Hf(1) and four equivalent Ag(1) atoms to form distorted SeHf3Ag4 hexagonal pyramids that share corners with three equivalent Ag(1)Hf3Se4 hexagonal pyramids, corners with six equivalent Se(1)Hf3Ag4 hexagonal pyramids, edges with three equivalent Ag(1)Hf3Se4 hexagonal pyramids, and edges with six equivalent Se(1)Hf3Ag4 hexagonal pyramids.