The material structure described by Mg6ZrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Mg6ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   4.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.179
_symmetry_Int_Tables_number   1
_cell_volume   158.576
_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  0.307  0.189  0.500  1.0
  Mg  Mg1  1  0.811  0.693  0.500  1.0
  Mg  Mg2  1  0.173  0.332  0.000  1.0
  Mg  Mg3  1  0.668  0.827  0.000  1.0
  Mg  Mg4  1  0.655  0.345  0.000  1.0
  Mg  Mg5  1  0.215  0.785  0.000  1.0
  Zr  Zr6  1  0.811  0.189  0.500  1.0
  B  B7  1  0.360  0.640  0.500  1.0
[/CIF]
.
The material structure described by Mg6ZrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 11-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and one B(1) atom. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(3), two equivalent Mg(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and two equivalent Zr(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Zr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. B(1) is bonded in a 10-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), four equivalent Mg(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Mg6ZrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.836
_cell_length_b   6.836
_cell_length_c   4.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.179
_symmetry_Int_Tables_number   1
_cell_volume   158.576
_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  0.307  0.189  0.500  1.0
  Mg  Mg1  1  0.811  0.693  0.500  1.0
  Mg  Mg2  1  0.173  0.332  0.000  1.0
  Mg  Mg3  1  0.668  0.827  0.000  1.0
  Mg  Mg4  1  0.655  0.345  0.000  1.0
  Mg  Mg5  1  0.215  0.785  0.000  1.0
  Zr  Zr6  1  0.811  0.189  0.500  1.0
  B  B7  1  0.360  0.640  0.500  1.0
[/CIF]
.