data_BaSr4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr4Br
_chemical_formula_sum   'Ba1 Sr4 Br1'
_cell_volume   351.65
_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  0.4  0.4  0.4  1.0
  Sr  Sr2  1  0.99  0.99  0.21  1.0
  Sr  Sr3  1  0.99  0.21  0.99  1.0
  Sr  Sr4  1  0.21  0.99  0.99  1.0
  Sr  Sr5  1  0.21  0.21  0.21  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaSr4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   19.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSr4Br
_chemical_formula_sum   'Ba3 Sr12 Br3'
_cell_volume   1054.95
_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  0.6  1.0
  Sr  Sr1  9  0.07  0.15  0.93  1.0
  Sr  Sr2  3  0.0  0.0  0.79  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Ba Sr Sr Sr Sr Br
BaSr4Br crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to one Sr(2) and six equivalent Sr(1) atoms. The Ba(1)-Sr(2) bond length is 3.69 Å. All Ba(1)-Sr(1) bond lengths are 4.16 Å. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Sr(2), and one Br(1) atom. The Sr(1)-Sr(2) bond length is 3.04 Å. The Sr(1)-Br(1) bond length is 1.62 Å. In the second Sr site, Sr(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Sr(1) atoms. Br(1) is bonded in a 3-coordinate geometry to three equivalent Sr(1) atoms.