data_BaBrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBrCl4
_chemical_formula_sum   'Ba1 Br1 Cl4'
_cell_volume   157.7
_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  0.43  0.43  0.43  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.36  0.36  0.22  1.0
  Cl  Cl3  1  0.36  0.22  0.36  1.0
  Cl  Cl4  1  0.22  0.36  0.36  1.0
  Cl  Cl5  1  0.22  0.22  0.22  1.0

data_BaBrCl4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaBrCl4
_chemical_formula_sum   'Ba3 Br3 Cl12'
_cell_volume   473.09
_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  0.57  1.0
  Br  Br1  3  0.0  0.0  0.0  1.0
  Cl  Cl2  9  0.09  0.05  0.69  1.0
  Cl  Cl3  3  0.0  0.0  0.78  1.0

Ba Br Cl Cl Cl Cl
BaBrCl4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Br(1), three equivalent Cl(1), and three equivalent Cl(2) atoms. All Ba(1)-Br(1) bond lengths are 3.80 Å. All Ba(1)-Cl(1) bond lengths are 1.87 Å. All Ba(1)-Cl(2) bond lengths are 3.94 Å. Br(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Cl(1) atoms. All Cl(2)-Cl(1) bond lengths are 1.42 Å. In the second Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cl(2), and two equivalent Cl(1) atoms. Both Cl(1)-Cl(1) bond lengths are 0.82 Å.