data_ScHg2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2P
_chemical_formula_sum   'Sc1 Hg2 P1'
_cell_volume   84.63
_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  Sc3  1  0.23  0.23  0.23  1.0
  Hg  Hg0  1  0.48  0.48  0.48  1.0
  Hg  Hg1  1  0.74  0.74  0.74  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_ScHg2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   12.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScHg2P
_chemical_formula_sum   'Sc3 Hg6 P3'
_cell_volume   253.89
_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  0.77  1.0
  Hg  Hg1  3  0.0  0.0  0.26  1.0
  Hg  Hg2  3  0.0  0.0  0.52  1.0
  P  P3  3  0.0  0.0  1.0  1.0

Sc Hg Hg P
Sc Hg Hg P 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 3 o o + 1 3 o + o 1 3 o + + 1 3 + o o 1 3 + o + 1 3 + + o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
ScHg2P crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 8-coordinate geometry to four equivalent Hg(1), six equivalent Hg(2), and four equivalent P(1) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) Sc(1)-Hg(1) bond length. There are three shorter (3.38 Å) and three longer (3.59 Å) Sc(1)-Hg(2) bond lengths. There is one shorter (2.74 Å) and three longer (3.12 Å) Sc(1)-P(1) bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent Hg(2) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) Hg(1)-Hg(2) bond length. In the second Hg site, Hg(2) is bonded in a 14-coordinate geometry to six equivalent Sc(1), four equivalent Hg(1), and four equivalent P(1) atoms. There are three shorter (2.99 Å) and one longer (3.11 Å) Hg(2)-P(1) bond length. P(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent Hg(2) atoms.