data_TiMnHgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnHgAs
_chemical_formula_sum   'Ti1 Mn1 Hg1 As1'
_cell_volume   72.54
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.97  0.97  0.97  1.0
  Hg  Hg3  1  0.31  0.31  0.31  1.0
  As  As0  1  0.66  0.66  0.66  1.0

data_TiMnHgAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMnHgAs
_chemical_formula_sum   'Ti3 Mn3 Hg3 As3'
_cell_volume   217.62
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.03  1.0
  Hg  Hg2  3  0.0  0.0  0.69  1.0
  As  As3  3  0.0  0.0  0.34  1.0

Ti Mn Hg As
Ti Mn Hg As 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o - 
TiMnHgAs crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Mn(1), four equivalent Hg(1), and three equivalent As(1) atoms. The Ti(1)-Mn(1) bond length is 0.40 Å. There are three shorter (2.72 Å) and one longer (3.56 Å) Ti(1)-Hg(1) bond length. All Ti(1)-As(1) bond lengths are 2.71 Å. Mn(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Hg(1), and three equivalent As(1) atoms. All Mn(1)-Hg(1) bond lengths are 2.71 Å. All Mn(1)-As(1) bond lengths are 2.72 Å. Hg(1) is bonded in a distorted q6 geometry to four equivalent Ti(1), three equivalent Mn(1), and three equivalent As(1) atoms. All Hg(1)-As(1) bond lengths are 2.71 Å. As(1) is bonded in a distorted q6 geometry to three equivalent Ti(1), three equivalent Mn(1), and three equivalent Hg(1) atoms.