data_MgZr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Bi
_chemical_formula_sum   'Mg1 Zr2 Bi1'
_cell_volume   92.11
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.58  0.2  0.65  1.0
  Zr  Zr3  1  0.58  0.8  0.65  1.0
  Bi  Bi0  1  0.17  0.0  0.0  1.0

data_MgZr2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   108.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Bi
_chemical_formula_sum   'Mg1 Zr2 Bi1'
_cell_volume   92.11
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.65  0.58  0.2  1.0
  Zr  Zr2  1  0.65  0.58  0.8  1.0
  Bi  Bi3  1  0.0  0.17  0.0  1.0

Mg Zr Zr Bi
MgZr2Bi crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to two equivalent Zr(2) and one Bi(1) atom. There is one shorter (2.46 Å) and one longer (3.05 Å) Mg(1)-Zr(2) bond length. The Mg(1)-Bi(1) bond length is 0.91 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to two equivalent Zr(2) and one Bi(1) atom. There is one shorter (2.21 Å) and one longer (3.21 Å) Zr(1)-Zr(2) bond length. The Zr(1)-Bi(1) bond length is 2.46 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Zr(1), two equivalent Zr(2), and two equivalent Bi(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.30 Å. There is one shorter (3.04 Å) and one longer (3.54 Å) Zr(2)-Bi(1) bond length. Bi(1) is bonded in a distorted single-bond geometry to one Mg(1), one Zr(1), and two equivalent Zr(2) atoms.