data_MgZn3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn3Ag
_chemical_formula_sum   'Mg1 Zn3 Ag1'
_cell_volume   117.91
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.45  0.0  0.45  1.0
  Zn  Zn1  1  0.45  0.45  0.0  1.0
  Zn  Zn2  1  0.0  0.45  0.45  1.0
  Ag  Ag4  1  0.45  0.45  0.45  1.0

data_MgZn3Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZn3Ag
_chemical_formula_sum   'Mg3 Zn9 Ag3'
_cell_volume   353.73
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Zn  Zn1  9  0.03  0.52  0.97  1.0
  Ag  Ag2  3  0.0  0.0  0.45  1.0

Mg Zn Zn Zn Ag
Mg Zn Zn Zn Ag 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o o o 2 4 o o o 3 4 o o o 
MgAgZn3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 3-coordinate geometry to three equivalent Zn(1) atoms. All Mg(1)-Zn(1) bond lengths are 3.13 Å. Ag(1) is bonded to six equivalent Zn(1) atoms to form corner-sharing AgZn6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.22 Å) and three longer (2.69 Å) Ag(1)-Zn(1) bond lengths. Zn(1) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Ag(1) atoms.