data_ScV4P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV4P
_chemical_formula_sum   'Sc1 V4 P1'
_cell_volume   89.53
_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  Sc1  1  0.78  0.78  0.78  1.0
  V  V2  1  0.67  0.67  0.43  1.0
  V  V3  1  0.67  0.43  0.67  1.0
  V  V4  1  0.43  0.67  0.67  1.0
  V  V5  1  0.43  0.43  0.43  1.0
  P  P0  1  0.0  0.0  0.0  1.0

data_ScV4P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScV4P
_chemical_formula_sum   'Sc3 V12 P3'
_cell_volume   268.58
_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
  Sc  Sc0  3  0.0  0.0  0.22  1.0
  V  V1  9  0.16  0.08  0.41  1.0
  V  V2  3  0.0  0.0  0.57  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Sc V V V V P
ScV4P crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 13-coordinate geometry to three equivalent V(2), six equivalent V(1), and four equivalent P(1) atoms. All Sc(1)-V(2) bond lengths are 2.90 Å. There are three shorter (2.37 Å) and three longer (2.86 Å) Sc(1)-V(1) bond lengths. There is one shorter (2.76 Å) and three longer (3.19 Å) Sc(1)-P(1) bond lengths. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1), one V(2), two equivalent V(1), and one P(1) atom. The V(1)-V(2) bond length is 2.11 Å. Both V(1)-V(1) bond lengths are 1.22 Å. The V(1)-P(1) bond length is 2.38 Å. In the second V site, V(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), three equivalent V(1), and three equivalent P(1) atoms. All V(2)-P(1) bond lengths are 3.13 Å. P(1) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent V(1), and three equivalent V(2) atoms.