data_ZrIn4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn4Br
_chemical_formula_sum   'Zr1 In4 Br1'
_cell_volume   151.56
_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  Zr5  1  0.35  0.35  0.35  1.0
  In  In1  1  0.29  0.29  0.18  1.0
  In  In2  1  0.29  0.18  0.29  1.0
  In  In3  1  0.18  0.29  0.29  1.0
  In  In4  1  0.18  0.18  0.18  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrIn4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   14.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrIn4Br
_chemical_formula_sum   'Zr3 In12 Br3'
_cell_volume   454.69
_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  0.65  1.0
  In  In1  9  0.07  0.04  0.75  1.0
  In  In2  3  0.0  0.0  0.82  1.0
  Br  Br3  3  0.0  0.0  -0.0  1.0

Zr In In In In Br
Zr In In In In Br 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + o o 0 5 o + o 0 5 o o + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o + o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o o + 2 5 o o o 3 4 o o o 3 5 o + o 3 5 o o + 3 5 o o o 4 5 o o o 
ZrIn4Br crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 6-coordinate geometry to three equivalent In(1) and three equivalent Br(1) atoms. All Zr(1)-In(1) bond lengths are 1.48 Å. All Zr(1)-Br(1) bond lengths are 3.46 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to one Zr(1), one In(2), and two equivalent In(1) atoms. The In(1)-In(2) bond length is 1.12 Å. Both In(1)-In(1) bond lengths are 0.65 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to three equivalent In(1) and one Br(1) atom. The In(2)-Br(1) bond length is 2.61 Å. Br(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and one In(2) atom.