data_BaGa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Si
_chemical_formula_sum   'Ba1 Ga2 Si1'
_cell_volume   101.05
_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  0.3  0.3  0.0  1.0
  Ga  Ga1  1  0.3  0.0  0.38  1.0
  Ga  Ga2  1  0.0  0.3  0.38  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_BaGa2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGa2Si
_chemical_formula_sum   'Ba2 Ga4 Si2'
_cell_volume   202.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.3  0.0  0.0  1.0
  Ga  Ga1  4  0.15  0.15  0.38  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ba Ga Ga Si
BaGa2Si crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 3-coordinate geometry to six equivalent Ga(1) and one Si(1) atom. There are a spread of Ba(1)-Ga(1) bond distances ranging from 2.30-3.69 Å. The Ba(1)-Si(1) bond length is 1.97 Å. Ga(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ga(1), and one Si(1) atom. The Ga(1)-Ga(1) bond length is 1.97 Å. The Ga(1)-Si(1) bond length is 2.30 Å. Si(1) is bonded in a distorted single-bond geometry to one Ba(1) and two equivalent Ga(1) atoms.