data_SrY3N
_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   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrY3N
_chemical_formula_sum   'Sr1 Y3 N1'
_cell_volume   131.91
_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
  Sr  Sr3  1  0.55  0.55  0.55  1.0
  Y  Y0  1  0.0  0.55  0.0  1.0
  Y  Y1  1  0.0  0.0  0.55  1.0
  Y  Y2  1  0.55  0.0  0.0  1.0
  N  N4  1  0.0  0.0  0.0  1.0

data_SrY3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrY3N
_chemical_formula_sum   'Sr3 Y9 N3'
_cell_volume   395.74
_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
  Sr  Sr0  3  0.0  0.0  0.55  1.0
  Y  Y1  9  0.03  0.52  0.52  1.0
  N  N2  3  0.0  0.0  0.0  1.0

Sr Y Y Y N
Sr Y Y Y N 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 0 4 + + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
SrY3N is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to twelve equivalent Y(1) atoms to form SrY12 cuboctahedra that share corners with twelve equivalent Sr(1)Y12 cuboctahedra, faces with six equivalent Sr(1)Y12 cuboctahedra, and faces with eight equivalent N(1)Y6 octahedra. There are a spread of Sr(1)-Y(1) bond distances ranging from 3.27-3.93 Å. Y(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent N(1) atoms. There is one shorter (2.31 Å) and one longer (2.78 Å) Y(1)-N(1) bond length. N(1) is bonded to six equivalent Y(1) atoms to form NY6 octahedra that share corners with six equivalent N(1)Y6 octahedra and faces with eight equivalent Sr(1)Y12 cuboctahedra. The corner-sharing octahedra are not tilted.