data_In2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2PBr
_chemical_formula_sum   'In2 P1 Br1'
_cell_volume   98.78
_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
  In  In1  1  0.83  0.83  0.83  1.0
  In  In2  1  0.67  0.67  0.67  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.5  0.5  0.5  1.0

data_In2PBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In2PBr
_chemical_formula_sum   'In6 P3 Br3'
_cell_volume   296.35
_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
  In  In0  3  0.0  0.0  0.17  1.0
  In  In1  3  0.0  0.0  0.33  1.0
  P  P2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.5  1.0

In In P Br
In2PBr crystallizes in the trigonal R3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one In(2), one P(1), and three equivalent Br(1) atoms to form InInPBr3 trigonal bipyramids that share corners with six equivalent In(1)InPBr3 trigonal bipyramids,  a cornercorner with one Br(1)In4 trigonal pyramid, and corners with three equivalent P(1)In4 trigonal pyramids. The In(1)-In(2) bond length is 2.10 Å. The In(1)-P(1) bond length is 2.10 Å. All In(1)-Br(1) bond lengths are 3.00 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one In(1), three equivalent P(1), and one Br(1) atom. All In(2)-P(1) bond lengths are 3.00 Å. The In(2)-Br(1) bond length is 2.10 Å. P(1) is bonded to one In(1) and three equivalent In(2) atoms to form distorted PIn4 trigonal pyramids that share corners with three equivalent In(1)InPBr3 trigonal bipyramids, corners with six equivalent P(1)In4 trigonal pyramids, and edges with three equivalent Br(1)In4 trigonal pyramids. Br(1) is bonded to one In(2) and three equivalent In(1) atoms to form distorted BrIn4 trigonal pyramids that share  a cornercorner with one In(1)InPBr3 trigonal bipyramid, corners with six equivalent Br(1)In4 trigonal pyramids, and edges with three equivalent P(1)In4 trigonal pyramids.