data_Sr2ZrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   149.43
_cell_angle_beta   149.43
_cell_angle_gamma   43.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrBi2
_chemical_formula_sum   'Sr2 Zr1 Bi2'
_cell_volume   163.17
_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  Sr2  1  0.0  0.26  0.98  1.0
  Sr  Sr3  1  0.26  0.0  0.98  1.0
  Zr  Zr4  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.5  1.0
  Bi  Bi1  1  0.0  0.0  0.43  1.0

data_Sr2ZrBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2ZrBi2
_chemical_formula_sum   'Sr4 Zr2 Bi4'
_cell_volume   326.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sr0  4  0.35  0.37  0.72  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.43  0.0  0.43  1.0
  Bi  Bi3  2  0.5  0.0  0.5  1.0

Sr Sr Zr Bi Bi
Sr Sr Zr Bi Bi 0 1 o o o 0 2 o o + 1 2 o o + 3 4 o o o 
Sr2ZrBi2 crystallizes in the monoclinic Cm space group. Sr(1) is bonded in a 4-coordinate geometry to one Sr(1), one Zr(1), and two equivalent Bi(1) atoms. The Sr(1)-Sr(1) bond length is 1.68 Å. The Sr(1)-Zr(1) bond length is 2.39 Å. There is one shorter (2.50 Å) and one longer (3.38 Å) Sr(1)-Bi(1) bond length. Zr(1) is bonded in a 3-coordinate geometry to two equivalent Sr(1) and one Bi(2) atom. The Zr(1)-Bi(2) bond length is 3.72 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to four equivalent Sr(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 0.54 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Bi(1) atom.