data_LaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Mo
_chemical_formula_sum   'La1 Hg2 Mo1'
_cell_volume   98.9
_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
  La  La2  1  0.51  0.51  0.51  1.0
  Hg  Hg0  1  0.84  0.84  0.84  1.0
  Hg  Hg1  1  0.67  0.67  0.67  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_LaHg2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHg2Mo
_chemical_formula_sum   'La3 Hg6 Mo3'
_cell_volume   296.7
_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
  La  La0  3  0.0  0.0  0.49  1.0
  Hg  Hg1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  3  0.0  0.0  0.33  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

La Hg Hg Mo
LaMoHg2 crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to one Hg(2) and three equivalent Hg(1) atoms. The La(1)-Hg(2) bond length is 2.09 Å. All La(1)-Hg(1) bond lengths are 3.00 Å. Mo(1) is bonded in a distorted single-bond geometry to one Hg(1) atom. The Mo(1)-Hg(1) bond length is 2.09 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to three equivalent La(1), one Mo(1), and one Hg(2) atom to form corner-sharing HgLa3HgMo trigonal bipyramids. The Hg(1)-Hg(2) bond length is 2.09 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one La(1) and one Hg(1) atom.