data_Zr2GaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2GaAg
_chemical_formula_sum   'Zr2 Ga1 Ag1'
_cell_volume   100.42
_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  0.53  0.53  0.53  1.0
  Zr  Zr3  1  0.69  0.69  0.69  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.84  0.84  0.84  1.0

data_Zr2GaAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2GaAg
_chemical_formula_sum   'Zr6 Ga3 Ag3'
_cell_volume   301.26
_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  0.31  1.0
  Zr  Zr1  3  0.0  0.0  0.47  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Ag  Ag3  3  0.0  0.0  0.16  1.0

Zr Zr Ga Ag
Zr2AgGa crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Zr(2) and three equivalent Ag(1) atoms to form ZrZrAg3 trigonal pyramids that share  a cornercorner with one Ag(1)Zr4Ga trigonal bipyramid, corners with six equivalent Zr(1)ZrAg3 trigonal pyramids, and edges with three equivalent Ga(1)Zr3Ag trigonal pyramids. The Zr(1)-Zr(2) bond length is 1.99 Å. All Zr(1)-Ag(1) bond lengths are 3.03 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1), one Ag(1), and three equivalent Ga(1) atoms. The Zr(2)-Ag(1) bond length is 1.99 Å. All Zr(2)-Ga(1) bond lengths are 3.03 Å. Ag(1) is bonded to one Zr(2), three equivalent Zr(1), and one Ga(1) atom to form distorted AgZr4Ga trigonal bipyramids that share corners with six equivalent Ag(1)Zr4Ga trigonal bipyramids,  a cornercorner with one Zr(1)ZrAg3 trigonal pyramid, and corners with three equivalent Ga(1)Zr3Ag trigonal pyramids. The Ag(1)-Ga(1) bond length is 1.99 Å. Ga(1) is bonded to three equivalent Zr(2) and one Ag(1) atom to form distorted GaZr3Ag trigonal pyramids that share corners with three equivalent Ag(1)Zr4Ga trigonal bipyramids, corners with six equivalent Ga(1)Zr3Ag trigonal pyramids, and edges with three equivalent Zr(1)ZrAg3 trigonal pyramids.