data_SrBr3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBr3O
_chemical_formula_sum   'Sr1 Br3 O1'
_cell_volume   120.45
_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
  Sr  Sr0  1  0.47  0.47  0.47  1.0
  Br  Br2  1  0.0  0.47  0.0  1.0
  Br  Br3  1  0.0  0.0  0.47  1.0
  Br  Br4  1  0.47  0.0  0.0  1.0
  O  O1  1  0.0  0.0  0.0  1.0

data_SrBr3O
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrBr3O
_chemical_formula_sum   'Sr3 Br9 O3'
_cell_volume   361.34
_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
  Sr  Sr0  3  0.0  0.0  0.47  1.0
  Br  Br1  9  0.18  0.35  0.82  1.0
  O  O2  3  0.0  0.0  0.0  1.0

Sr Br Br Br O
Sr Br Br Br O 0 4 o o o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 1 4 o + o 2 4 o o o 2 4 o o + 3 4 o o o 3 4 + o o 
SrOBr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded to twelve equivalent Br(1) atoms to form SrBr12 cuboctahedra that share corners with twelve equivalent Sr(1)Br12 cuboctahedra, faces with six equivalent Sr(1)Br12 cuboctahedra, and faces with eight equivalent O(1)Br6 octahedra. There are a spread of Sr(1)-Br(1) bond distances ranging from 3.28-3.71 Å. O(1) is bonded to six equivalent Br(1) atoms to form distorted OBr6 octahedra that share corners with six equivalent O(1)Br6 octahedra and faces with eight equivalent Sr(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.32 Å) and three longer (2.62 Å) O(1)-Br(1) bond lengths. Br(1) is bonded to four equivalent Sr(1) and two equivalent O(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrSr4O2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°.