data_Sc3GaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3GaP
_chemical_formula_sum   'Sc3 Ga1 P1'
_cell_volume   121.99
_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
  Sc  Sc2  1  0.0  0.48  0.48  1.0
  Sc  Sc3  1  0.48  0.0  0.48  1.0
  Sc  Sc4  1  0.48  0.48  0.0  1.0
  Ga  Ga0  1  0.48  0.48  0.48  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Sc3GaP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc3GaP
_chemical_formula_sum   'Sc9 Ga3 P3'
_cell_volume   365.98
_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
  Sc  Sc0  9  0.01  0.51  0.99  1.0
  Ga  Ga1  3  0.0  0.0  0.48  1.0
  P  P2  3  0.0  0.0  0.0  1.0

Sc Sc Sc Ga P
Sc Sc Sc Ga P 0 3 - o o 0 3 o o o 0 4 o + + 0 4 o + o 0 4 o o + 0 4 o o o 1 3 o - o 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 4 o o o 2 3 o o - 2 3 o o o 2 4 + + o 2 4 + o o 2 4 o + o 2 4 o o o 3 4 o o o 
Sc3GaP is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a distorted linear geometry to two equivalent Ga(1) and three equivalent P(1) atoms. There is one shorter (2.38 Å) and one longer (2.58 Å) Sc(1)-Ga(1) bond length. There is one shorter (3.37 Å) and two longer (3.51 Å) Sc(1)-P(1) bond lengths. Ga(1) is bonded to six equivalent Sc(1) atoms to form corner-sharing GaSc6 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded in a 9-coordinate geometry to nine equivalent Sc(1) atoms.