data_ZrGa3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa3Br
_chemical_formula_sum   'Zr1 Ga3 Br1'
_cell_volume   129.23
_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
  Zr  Zr4  1  0.53  0.53  0.53  1.0
  Ga  Ga0  1  0.0  0.53  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.53  1.0
  Ga  Ga2  1  0.53  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_ZrGa3Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrGa3Br
_chemical_formula_sum   'Zr3 Ga9 Br3'
_cell_volume   387.69
_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
  Zr  Zr0  3  0.0  0.0  0.53  1.0
  Ga  Ga1  9  0.02  0.51  0.51  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

Zr Ga Ga Ga Br
Zr Ga Ga Ga Br 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 + + 0 4 + + + 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 
ZrGa3Br is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent Ga(1) atoms. There are three shorter (3.38 Å) and six longer (3.58 Å) Zr(1)-Ga(1) bond lengths. Ga(1) is bonded in a distorted linear geometry to three equivalent Zr(1) and two equivalent Br(1) atoms. There is one shorter (2.39 Å) and one longer (2.67 Å) Ga(1)-Br(1) bond length. Br(1) is bonded to six equivalent Ga(1) atoms to form corner-sharing BrGa6 octahedra. The corner-sharing octahedra are not tilted.