data_ZrIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Br
_chemical_formula_sum   'Zr1 In2 Br1'
_cell_volume   97.22
_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  Zr3  1  0.47  0.47  0.47  1.0
  In  In1  1  0.65  0.65  0.65  1.0
  In  In2  1  0.82  0.82  0.82  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrIn2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrIn2Br
_chemical_formula_sum   'Zr3 In6 Br3'
_cell_volume   291.67
_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
  In  In1  3  0.0  0.0  0.18  1.0
  In  In2  3  0.0  0.0  0.35  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Zr In In Br
Zr In In Br 0 1 o o o 1 2 o o o 2 3 + + + 
ZrIn2Br crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 1-coordinate geometry to one In(1) and three equivalent Br(1) atoms. The Zr(1)-In(1) bond length is 2.21 Å. All Zr(1)-Br(1) bond lengths are 3.47 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to one Zr(1), one In(2), and three equivalent Br(1) atoms to form distorted corner-sharing InZrInBr3 trigonal bipyramids. The In(1)-In(2) bond length is 2.21 Å. All In(1)-Br(1) bond lengths are 2.99 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one In(1) and one Br(1) atom. The In(2)-Br(1) bond length is 2.21 Å. Br(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one In(2), and three equivalent In(1) atoms.