data_Zr2InBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InBi
_chemical_formula_sum   'Zr2 In1 Bi1'
_cell_volume   100.5
_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  0.85  0.85  0.85  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In1  1  0.69  0.69  0.69  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0

data_Zr2InBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2InBi
_chemical_formula_sum   'Zr6 In3 Bi3'
_cell_volume   301.5
_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
  Zr  Zr1  3  0.0  0.0  0.15  1.0
  In  In2  3  0.0  0.0  0.31  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

Zr Zr In Bi
Zr2InBi crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2), one In(1), and three equivalent Bi(1) atoms. The Zr(1)-Zr(2) bond length is 1.98 Å. The Zr(1)-In(1) bond length is 1.98 Å. All Zr(1)-Bi(1) bond lengths are 3.03 Å. In the second Zr site, Zr(2) is bonded to one Zr(1) and three equivalent In(1) atoms to form ZrZrIn3 trigonal pyramids that share corners with six equivalent Zr(2)ZrIn3 trigonal pyramids and edges with three equivalent Bi(1)Zr3In trigonal pyramids. All Zr(2)-In(1) bond lengths are 3.03 Å. In(1) is bonded in a distorted linear geometry to one Zr(1), three equivalent Zr(2), and one Bi(1) atom. The In(1)-Bi(1) bond length is 1.98 Å. Bi(1) is bonded to three equivalent Zr(1) and one In(1) atom to form distorted BiZr3In trigonal pyramids that share corners with six equivalent Bi(1)Zr3In trigonal pyramids and edges with three equivalent Zr(2)ZrIn3 trigonal pyramids.