data_MnAl4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl4Ag
_chemical_formula_sum   'Mn1 Al4 Ag1'
_cell_volume   93.42
_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
  Mn  Mn5  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.7  0.7  0.5  1.0
  Al  Al2  1  0.7  0.5  0.7  1.0
  Al  Al3  1  0.5  0.7  0.7  1.0
  Al  Al4  1  0.5  0.5  0.5  1.0
  Ag  Ag0  1  0.8  0.8  0.8  1.0

data_MnAl4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnAl4Ag
_chemical_formula_sum   'Mn3 Al12 Ag3'
_cell_volume   280.25
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Al  Al1  9  0.13  0.07  0.37  1.0
  Al  Al2  3  0.0  0.0  0.5  1.0
  Ag  Ag3  3  0.0  0.0  0.2  1.0

Mn Al Al Al Al Ag
MnAgAl4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a distorted trigonal pyramidal geometry to one Ag(1) and three equivalent Al(1) atoms. The Mn(1)-Ag(1) bond length is 2.49 Å. All Mn(1)-Al(1) bond lengths are 2.39 Å. Ag(1) is bonded in a 7-coordinate geometry to one Mn(1), three equivalent Al(1), and three equivalent Al(2) atoms. All Ag(1)-Al(1) bond lengths are 2.16 Å. All Ag(1)-Al(2) bond lengths are 2.97 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Mn(1), one Ag(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.74 Å. Both Al(1)-Al(1) bond lengths are 1.01 Å. In the second Al site, Al(2) is bonded in a 6-coordinate geometry to three equivalent Ag(1) and three equivalent Al(1) atoms.