data_ZrFeAg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeAg4
_chemical_formula_sum   'Zr1 Fe1 Ag4'
_cell_volume   111.66
_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  Zr5  1  0.91  0.91  0.91  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.86  0.86  0.78  1.0
  Ag  Ag1  1  0.86  0.78  0.86  1.0
  Ag  Ag2  1  0.78  0.86  0.86  1.0
  Ag  Ag3  1  0.78  0.78  0.78  1.0

data_ZrFeAg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrFeAg4
_chemical_formula_sum   'Zr3 Fe3 Ag12'
_cell_volume   334.97
_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  0.09  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  Ag  Ag2  9  0.06  0.03  0.16  1.0
  Ag  Ag3  3  0.0  0.0  0.22  1.0

Zr Fe Ag Ag Ag Ag
Zr Fe Ag Ag Ag Ag 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
ZrFeAg4 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 4-coordinate geometry to one Fe(1) and three equivalent Ag(1) atoms. The Zr(1)-Fe(1) bond length is 1.18 Å. All Zr(1)-Ag(1) bond lengths are 1.03 Å. Fe(1) is bonded in a single-bond geometry to one Zr(1) and three equivalent Ag(2) atoms. All Fe(1)-Ag(2) bond lengths are 3.46 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Ag(1) atoms. All Ag(2)-Ag(1) bond lengths are 0.79 Å. In the second Ag site, Ag(1) is bonded in a 4-coordinate geometry to one Zr(1), one Ag(2), and two equivalent Ag(1) atoms. Both Ag(1)-Ag(1) bond lengths are 0.46 Å.