data_MgBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2
_chemical_formula_sum   'Mg2 Bi4'
_cell_volume   171.4
_cell_formula_units_Z   2
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  Mg4  1  0.7  0.56  0.08  1.0
  Mg  Mg5  1  0.0  0.12  0.69  1.0
  Bi  Bi0  1  0.0  0.0  0.39  1.0
  Bi  Bi1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.7  0.56  0.69  1.0
  Bi  Bi3  1  0.0  0.12  0.08  1.0

data_MgBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2
_chemical_formula_sum   'Mg2 Bi4'
_cell_volume   171.4
_cell_formula_units_Z   2
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  0.12  0.69  1.0
  Mg  Mg1  1  0.7  0.56  0.08  1.0
  Bi  Bi2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.0  0.39  1.0
  Bi  Bi4  1  0.0  0.12  0.08  1.0
  Bi  Bi5  1  0.7  0.56  0.69  1.0

Mg Mg Bi Bi Bi Bi
Mg Mg Bi Bi Bi Bi 0 3 + + o 0 4 o o - 0 5 + + o 1 4 - - o 1 2 o o o 1 3 o o + 1 5 o o + 2 5 o o o 2 4 - - o 3 5 o o o 3 4 - - - 
Bi2Mg crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Bi(1), one Bi(2), one Bi(3), and two equivalent Bi(4) atoms. The Mg(1)-Bi(1) bond length is 2.95 Å. The Mg(1)-Bi(2) bond length is 2.17 Å. The Mg(1)-Bi(3) bond length is 2.62 Å. There is one shorter (3.32 Å) and one longer (3.47 Å) Mg(1)-Bi(4) bond length. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Bi(1), one Bi(2), and three equivalent Bi(3) atoms. The Mg(2)-Bi(1) bond length is 2.18 Å. The Mg(2)-Bi(2) bond length is 2.18 Å. There are a spread of Mg(2)-Bi(3) bond distances ranging from 2.63-3.47 Å. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Mg(1) and one Mg(2) atom. In the second Bi site, Bi(2) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Mg(2), and one Bi(4) atom. The Bi(2)-Bi(4) bond length is 0.85 Å. In the third Bi site, Bi(3) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent Mg(2) atoms. In the fourth Bi site, Bi(4) is bonded in a distorted single-bond geometry to two equivalent Mg(1) and one Bi(2) atom.