data_YSbP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSbP3
_chemical_formula_sum   'Y1 Sb1 P3'
_cell_volume   123.58
_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  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.49  0.49  0.49  1.0
  P  P2  1  0.49  0.0  0.49  1.0
  P  P3  1  0.49  0.49  0.0  1.0
  P  P4  1  0.0  0.49  0.49  1.0

data_YSbP3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YSbP3
_chemical_formula_sum   'Y3 Sb3 P9'
_cell_volume   370.73
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.49  1.0
  P  P2  9  0.01  0.5  0.99  1.0

Y Sb P P P
Y Sb P P P 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
YSbP3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Y(1) is bonded to twelve equivalent P(1) atoms to form YP12 cuboctahedra that share corners with twelve equivalent Y(1)P12 cuboctahedra, faces with six equivalent Y(1)P12 cuboctahedra, and faces with eight equivalent Sb(1)P6 octahedra. There are a spread of Y(1)-P(1) bond distances ranging from 3.45-3.59 Å. Sb(1) is bonded to six equivalent P(1) atoms to form SbP6 octahedra that share corners with six equivalent Sb(1)P6 octahedra and faces with eight equivalent Y(1)P12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.44 Å) and three longer (2.54 Å) Sb(1)-P(1) bond lengths. P(1) is bonded to four equivalent Y(1) and two equivalent Sb(1) atoms to form a mixture of distorted edge, face, and corner-sharing PY4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.