data_HgSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   4.91
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   93.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2Se
_chemical_formula_sum   'Hg1 Sb2 Se1'
_cell_volume   104.63
_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
  Hg  Hg0  1  0.53  0.0  0.12  1.0
  Sb  Sb1  1  0.49  0.45  0.86  1.0
  Sb  Sb2  1  0.57  0.45  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HgSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.91
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   93.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2Se
_chemical_formula_sum   'Hg1 Sb2 Se1'
_cell_volume   104.63
_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
  Hg  Hg0  1  0.53  0.0  0.12  1.0
  Sb  Sb1  1  0.49  0.45  0.86  1.0
  Sb  Sb2  1  0.57  0.45  0.39  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hg Sb Sb Se
Hg Sb Sb Se 0 3 o o o 0 3 + o o 0 1 o o - 0 1 o - - 0 2 o o o 0 2 o - o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 1 + o o 1 2 o o o 1 2 o o + 2 2 + o o 
HgSb2Se crystallizes in the triclinic P1 space group. Hg(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Sb(1), two equivalent Sb(2), and two equivalent Se(1) atoms. There is one shorter (2.77 Å) and one longer (3.15 Å) Hg(1)-Sb(1) bond length. There is one shorter (2.77 Å) and one longer (3.15 Å) Hg(1)-Sb(2) bond length. There is one shorter (1.83 Å) and one longer (1.92 Å) Hg(1)-Se(1) bond length. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to two equivalent Hg(1), two equivalent Sb(1), two equivalent Sb(2), and four equivalent Se(1) atoms. Both Sb(1)-Sb(1) bond lengths are 3.41 Å. There is one shorter (2.99 Å) and one longer (3.29 Å) Sb(1)-Sb(2) bond length. There are a spread of Sb(1)-Se(1) bond distances ranging from 2.93-3.30 Å. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to two equivalent Hg(1), two equivalent Sb(1), and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.41 Å. Se(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Hg(1) and four equivalent Sb(1) atoms.