data_YBi3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBi3N
_chemical_formula_sum   'Y1 Bi3 N1'
_cell_volume   124.82
_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
  Y  Y0  1  0.5  0.5  0.5  1.0
  Bi  Bi1  1  0.0  0.5  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.5  1.0
  Bi  Bi3  1  0.5  0.0  0.0  1.0
  N  N4  1  0.0  0.0  0.0  1.0

data_YBi3N
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   YBi3N
_chemical_formula_sum   'Y1 Bi3 N1'
_cell_volume   124.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.5  0.5  1.0
  N  N2  1  0.5  0.5  0.5  1.0

Y Bi Bi Bi N
Y Bi Bi Bi 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 + + 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 
YBi3N is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to twelve equivalent Bi(1) atoms to form YBi12 cuboctahedra that share corners with twelve equivalent Y(1)Bi12 cuboctahedra, faces with six equivalent Y(1)Bi12 cuboctahedra, and faces with eight equivalent N(1)Bi6 octahedra. There are nine shorter (3.53 Å) and three longer (3.54 Å) Y(1)-Bi(1) bond lengths. Bi(1) is bonded in a distorted linear geometry to four equivalent Y(1) and two equivalent N(1) atoms. There is one shorter (2.49 Å) and one longer (2.50 Å) Bi(1)-N(1) bond length. N(1) is bonded to six equivalent Bi(1) atoms to form NBi6 octahedra that share corners with six equivalent N(1)Bi6 octahedra and faces with eight equivalent Y(1)Bi12 cuboctahedra. The corner-sharing octahedra are not tilted.