data_SrZr4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr4Bi
_chemical_formula_sum   'Sr1 Zr4 Bi1'
_cell_volume   163.32
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.22  0.46  0.46  1.0
  Zr  Zr3  1  0.46  0.46  0.22  1.0
  Zr  Zr4  1  0.46  0.22  0.46  1.0
  Zr  Zr5  1  0.22  0.22  0.22  1.0
  Bi  Bi0  1  0.51  0.51  0.51  1.0

data_SrZr4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrZr4Bi
_chemical_formula_sum   'Sr3 Zr12 Bi3'
_cell_volume   489.95
_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
  Sr  Sr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  9  0.16  0.08  0.62  1.0
  Zr  Zr2  3  0.0  0.0  0.78  1.0
  Bi  Bi3  3  0.0  0.0  0.49  1.0

Sr Zr Zr Zr Zr Bi
Sr Zr Zr Zr Zr Bi 0 4 o - o 0 4 - o o 0 4 o o - 0 4 o o o 0 3 - o o 0 3 o o - 0 2 - o o 0 2 o - o 0 1 o - o 0 1 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
SrZr4Bi crystallizes in the trigonal R3m space group. Sr(1) is bonded in a 7-coordinate geometry to one Zr(2) and six equivalent Zr(1) atoms. The Sr(1)-Zr(2) bond length is 3.33 Å. All Sr(1)-Zr(1) bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1), one Zr(2), two equivalent Zr(1), and one Bi(1) atom. The Zr(1)-Zr(2) bond length is 2.49 Å. Both Zr(1)-Zr(1) bond lengths are 1.44 Å. The Zr(1)-Bi(1) bond length is 2.13 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Sr(1), three equivalent Zr(1), and three equivalent Bi(1) atoms. All Zr(2)-Bi(1) bond lengths are 3.61 Å. Bi(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms.