data_BaGaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaCl
_chemical_formula_sum   'Ba1 Ga1 Cl1'
_cell_volume   106.82
_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  0.77  0.77  0.77  1.0
  Ga  Ga2  1  0.88  0.88  0.88  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaGaCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   13.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGaCl
_chemical_formula_sum   'Ba3 Ga3 Cl3'
_cell_volume   320.46
_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
  Ba  Ba0  3  0.0  0.0  0.23  1.0
  Ga  Ga1  3  0.0  0.0  0.12  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Ba Ga Cl
Ba Ga Cl 0 1 o o o 1 2 + + + 
BaGaCl crystallizes in the trigonal R3m space group. Ba(1) is bonded to one Ga(1) and three equivalent Cl(1) atoms to form distorted BaGaCl3 tetrahedra that share  a cornercorner with one Cl(1)Ba3Ga tetrahedra and corners with six equivalent Ba(1)GaCl3 tetrahedra. The Ba(1)-Ga(1) bond length is 1.53 Å. All Ba(1)-Cl(1) bond lengths are 3.34 Å. Ga(1) is bonded in a linear geometry to one Ba(1) and one Cl(1) atom. The Ga(1)-Cl(1) bond length is 1.53 Å. Cl(1) is bonded to three equivalent Ba(1) and one Ga(1) atom to form distorted ClBa3Ga tetrahedra that share  a cornercorner with one Ba(1)GaCl3 tetrahedra and corners with six equivalent Cl(1)Ba3Ga tetrahedra.