data_BaGa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Hg
_chemical_formula_sum   'Ba1 Ga2 Hg1'
_cell_volume   113.21
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.75  0.77  0.28  1.0
  Ga  Ga2  1  0.75  0.23  0.28  1.0
  Hg  Hg3  1  0.5  0.0  0.0  1.0

data_BaGa2Hg
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.56
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaGa2Hg
_chemical_formula_sum   'Ba1 Ga2 Hg1'
_cell_volume   113.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.28  0.23  0.75  1.0
  Hg  Hg2  1  0.0  0.0  0.5  1.0

Ba Ga Ga Hg
Ba Ga Ga Hg 0 1 - - o 0 3 - o o 0 3 o o o 0 2 - o o 1 3 o + o 1 2 o + o 2 3 o o o 
BaHgGa2 crystallizes in the monoclinic Pm space group. Ba(1) is bonded in a 4-coordinate geometry to two equivalent Hg(1) and four equivalent Ga(1) atoms. Both Ba(1)-Hg(1) bond lengths are 2.49 Å. There are two shorter (2.12 Å) and two longer (3.69 Å) Ba(1)-Ga(1) bond lengths. Hg(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Ga(1) atoms. Both Hg(1)-Ga(1) bond lengths are 2.12 Å. Ga(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Hg(1), and two equivalent Ga(1) atoms. There is one shorter (2.27 Å) and one longer (2.71 Å) Ga(1)-Ga(1) bond length.