data_ZrAlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlAg
_chemical_formula_sum   'Zr1 Al1 Ag1'
_cell_volume   69.27
_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
  Zr  Zr2  1  0.63  0.63  0.63  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.26  0.26  0.26  1.0

data_ZrAlAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrAlAg
_chemical_formula_sum   'Zr3 Al3 Ag3'
_cell_volume   207.82
_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
  Zr  Zr0  3  0.0  0.0  0.37  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Ag  Ag2  3  0.0  0.0  0.74  1.0

Zr Al Ag
Zr Al Ag 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
ZrAgAl crystallizes in the trigonal R3m space group. Zr(1) is bonded in a hexagonal planar geometry to three equivalent Ag(1) and three equivalent Al(1) atoms. All Zr(1)-Ag(1) bond lengths are 2.69 Å. All Zr(1)-Al(1) bond lengths are 2.69 Å. Ag(1) is bonded to three equivalent Zr(1) and four equivalent Al(1) atoms to form distorted AgZr3Al4 hexagonal pyramids that share corners with three equivalent Al(1)Zr3Ag4 hexagonal pyramids, corners with six equivalent Ag(1)Zr3Al4 hexagonal pyramids, edges with three equivalent Al(1)Zr3Ag4 hexagonal pyramids, and edges with six equivalent Ag(1)Zr3Al4 hexagonal pyramids. There are three shorter (2.79 Å) and one longer (2.93 Å) Ag(1)-Al(1) bond length. Al(1) is bonded to three equivalent Zr(1) and four equivalent Ag(1) atoms to form AlZr3Ag4 hexagonal pyramids that share corners with three equivalent Ag(1)Zr3Al4 hexagonal pyramids, corners with six equivalent Al(1)Zr3Ag4 hexagonal pyramids, edges with three equivalent Ag(1)Zr3Al4 hexagonal pyramids, and edges with six equivalent Al(1)Zr3Ag4 hexagonal pyramids.