data_GdZr2Bi
_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   GdZr2Bi
_chemical_formula_sum   'Gd1 Zr2 Bi1'
_cell_volume   97.35
_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
  Gd  Gd1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.83  0.83  0.83  1.0
  Zr  Zr3  1  0.48  0.48  0.48  1.0
  Bi  Bi0  1  0.65  0.65  0.65  1.0

data_GdZr2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdZr2Bi
_chemical_formula_sum   'Gd3 Zr6 Bi3'
_cell_volume   292.06
_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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.17  1.0
  Zr  Zr2  3  0.0  0.0  0.52  1.0
  Bi  Bi3  3  0.0  0.0  0.35  1.0

Gd Zr Zr Bi
Gd Zr Zr Bi 0 1 - - - 1 3 o o o 2 3 o o o 
GdZr2Bi crystallizes in the trigonal R3m space group. Gd(1) is bonded to one Zr(1) and three equivalent Bi(1) atoms to form distorted GdZrBi3 trigonal pyramids that share  a cornercorner with one Bi(1)Gd3Zr2 trigonal bipyramid and corners with six equivalent Gd(1)ZrBi3 trigonal pyramids. The Gd(1)-Zr(1) bond length is 2.21 Å. All Gd(1)-Bi(1) bond lengths are 2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted linear geometry to one Gd(1) and one Bi(1) atom. The Zr(1)-Bi(1) bond length is 2.21 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Bi(1) atom. The Zr(2)-Bi(1) bond length is 2.21 Å. Bi(1) is bonded to three equivalent Gd(1), one Zr(1), and one Zr(2) atom to form distorted BiGd3Zr2 trigonal bipyramids that share corners with six equivalent Bi(1)Gd3Zr2 trigonal bipyramids and  a cornercorner with one Gd(1)ZrBi3 trigonal pyramid.