data_NiAg3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAg3I
_chemical_formula_sum   'Ni1 Ag3 I1'
_cell_volume   119.19
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.0  0.46  0.0  1.0
  Ag  Ag3  1  0.0  0.0  0.46  1.0
  Ag  Ag4  1  0.46  0.0  0.0  1.0
  I  I0  1  0.46  0.46  0.46  1.0

data_NiAg3I
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAg3I
_chemical_formula_sum   'Ni3 Ag9 I3'
_cell_volume   357.58
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  9  0.18  0.36  0.82  1.0
  I  I2  3  0.0  0.0  0.46  1.0

Ni Ag Ag Ag I
Ni Ag Ag Ag I 0 3 - o o 0 3 o o o 0 1 o - o 0 1 o o o 0 2 o o - 0 2 o o o 0 4 o o o 1 4 o o o 1 4 o o - 1 4 - o o 1 4 - o - 2 4 o o o 2 4 o - o 2 4 - o o 2 4 - - o 3 4 o o o 3 4 o o - 3 4 o - o 3 4 o - - 
NiAg3I is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded to six equivalent Ag(1) atoms to form corner-sharing NiAg6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.27 Å) and three longer (2.65 Å) Ni(1)-Ag(1) bond lengths. Ag(1) is bonded in a 5-coordinate geometry to two equivalent Ni(1) and three equivalent I(1) atoms. There is one shorter (3.21 Å) and two longer (3.49 Å) Ag(1)-I(1) bond lengths. I(1) is bonded in a 9-coordinate geometry to nine equivalent Ag(1) atoms.