The material structure described by MgBi crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Bi(2), two equivalent Bi(1), and two equivalent Bi(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Bi(3), two equivalent Bi(1), and two equivalent Bi(2) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to two equivalent Bi(3) and three equivalent Bi(2) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_MgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   8.054
_cell_angle_alpha   74.179
_cell_angle_beta   74.179
_cell_angle_gamma   30.461
_symmetry_Int_Tables_number   1
_cell_volume   169.648
_cell_formula_units_Z   3
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  0.612  0.612  0.272  1.0
  Mg  Mg1  1  0.335  0.335  0.330  1.0
  Mg  Mg2  1  0.938  0.938  0.619  1.0
  Bi  Bi3  1  0.007  0.007  0.035  1.0
  Bi  Bi4  1  0.668  0.668  0.603  1.0
  Bi  Bi5  1  0.273  0.273  0.974  1.0
[/CIF]
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The material structure described by MgBi crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Bi(2), two equivalent Bi(1), and two equivalent Bi(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Bi(3), two equivalent Bi(1), and two equivalent Bi(2) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to two equivalent Bi(3) and three equivalent Bi(2) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms. In the third Bi site, Bi(3) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms. is represented by the CIF card [CIF]
data_MgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.582
_cell_length_b   6.582
_cell_length_c   8.054
_cell_angle_alpha   74.179
_cell_angle_beta   74.179
_cell_angle_gamma   30.461
_symmetry_Int_Tables_number   1
_cell_volume   169.648
_cell_formula_units_Z   3
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  0.612  0.612  0.272  1.0
  Mg  Mg1  1  0.335  0.335  0.330  1.0
  Mg  Mg2  1  0.938  0.938  0.619  1.0
  Bi  Bi3  1  0.007  0.007  0.035  1.0
  Bi  Bi4  1  0.668  0.668  0.603  1.0
  Bi  Bi5  1  0.273  0.273  0.974  1.0
[/CIF]
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