The material described by Mg6ZnB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Zn(1) and one B(1) atom. In the second Mg site, Mg(2) is bonded in a distorted water-like geometry to two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Zn(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn(1) and two equivalent B(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.127
_cell_length_c   4.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.626
_symmetry_Int_Tables_number   1
_cell_volume   155.320
_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  0.394  0.112  0.500  1.0
  Mg  Mg1  1  0.888  0.606  0.500  1.0
  Mg  Mg2  1  0.208  0.441  0.000  1.0
  Mg  Mg3  1  0.559  0.792  0.000  1.0
  Mg  Mg4  1  0.698  0.302  0.000  1.0
  Mg  Mg5  1  0.096  0.904  0.000  1.0
  Zn  Zn6  1  0.892  0.108  0.500  1.0
  B  B7  1  0.265  0.735  0.500  1.0
[/CIF]
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The material described by Mg6ZnB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to two equivalent Zn(1) and one B(1) atom. In the second Mg site, Mg(2) is bonded in a distorted water-like geometry to two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Zn(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn(1) and two equivalent B(1) atoms. Zn(1) is bonded in a 8-coordinate geometry to two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(4), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.127
_cell_length_b   6.127
_cell_length_c   4.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.626
_symmetry_Int_Tables_number   1
_cell_volume   155.320
_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  0.394  0.112  0.500  1.0
  Mg  Mg1  1  0.888  0.606  0.500  1.0
  Mg  Mg2  1  0.208  0.441  0.000  1.0
  Mg  Mg3  1  0.559  0.792  0.000  1.0
  Mg  Mg4  1  0.698  0.302  0.000  1.0
  Mg  Mg5  1  0.096  0.904  0.000  1.0
  Zn  Zn6  1  0.892  0.108  0.500  1.0
  B  B7  1  0.265  0.735  0.500  1.0
[/CIF]
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