data_ZrIn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Bi
_chemical_formula_sum   'Zr1 In2 Bi1'
_cell_volume   104.77
_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  0.0  0.0  0.0  1.0
  In  In1  1  0.61  0.61  0.61  1.0
  In  In2  1  0.74  0.74  0.74  1.0
  Bi  Bi0  1  0.87  0.87  0.87  1.0

data_ZrIn2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   12.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrIn2Bi
_chemical_formula_sum   'Zr3 In6 Bi3'
_cell_volume   314.31
_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  0.0  1.0
  In  In1  3  0.0  0.0  0.26  1.0
  In  In2  3  0.0  0.0  0.39  1.0
  Bi  Bi3  3  0.0  0.0  0.13  1.0

Zr In In Bi
Zr In In Bi 0 3 - - - 1 2 o o o 2 3 o o o 
ZrIn2Bi crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to three equivalent In(2) and one Bi(1) atom. All Zr(1)-In(2) bond lengths are 3.21 Å. The Zr(1)-Bi(1) bond length is 1.67 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a distorted single-bond geometry to one In(2) atom. The In(1)-In(2) bond length is 1.67 Å. In the second In site, In(2) is bonded in a 5-coordinate geometry to three equivalent Zr(1), one In(1), and one Bi(1) atom. The In(2)-Bi(1) bond length is 1.67 Å. Bi(1) is bonded in a linear geometry to one Zr(1) and one In(2) atom.