data_Zr3SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3SeBr
_chemical_formula_sum   'Zr3 Se1 Br1'
_cell_volume   124.46
_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  Zr2  1  0.5  0.0  0.5  1.0
  Zr  Zr3  1  0.5  0.5  0.0  1.0
  Zr  Zr4  1  0.0  0.5  0.5  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.5  0.5  0.5  1.0

data_Zr3SeBr
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   Zr3SeBr
_chemical_formula_sum   'Zr3 Se1 Br1'
_cell_volume   124.46
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  0.5  0.5  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.5  0.5  0.5  1.0

Zr Zr Zr Se Br
Zr3SeBr is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a linear geometry to four equivalent Se(1) and two equivalent Br(1) atoms. There are a spread of Zr(1)-Se(1) bond distances ranging from 3.50-3.56 Å. There is one shorter (2.48 Å) and one longer (2.51 Å) Zr(1)-Br(1) bond length. Se(1) is bonded to twelve equivalent Zr(1) atoms to form SeZr12 cuboctahedra that share corners with twelve equivalent Se(1)Zr12 cuboctahedra, faces with six equivalent Se(1)Zr12 cuboctahedra, and faces with eight equivalent Br(1)Zr6 octahedra. Br(1) is bonded to six equivalent Zr(1) atoms to form BrZr6 octahedra that share corners with six equivalent Br(1)Zr6 octahedra and faces with eight equivalent Se(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted.