The material described by MgB7 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), four equivalent B(6), and four equivalent B(7) atoms. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one B(2), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one B(1), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the third B site, B(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one B(1), one B(2), one B(4), one B(5), one B(6), and one B(7) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one B(1), one B(2), one B(3), one B(5), one B(6), and one B(7) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Mg(3), one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the seventh B site, B(7) is bonded in a 8-coordinate geometry to two equivalent Mg(3), one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. is represented by the CIF file [CIF]
data_MgB7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   7.247
_cell_length_c   7.247
_cell_angle_alpha   92.132
_cell_angle_beta   114.278
_cell_angle_gamma   114.278
_symmetry_Int_Tables_number   1
_cell_volume   251.905
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.134  0.385  0.385  1.0
  Mg  Mg3  1  0.866  0.615  0.615  1.0
  B  B4  1  0.884  0.243  0.026  1.0
  B  B5  1  0.208  0.377  0.033  1.0
  B  B6  1  0.702  0.377  0.033  1.0
  B  B7  1  0.676  0.759  0.094  1.0
  B  B8  1  0.524  0.358  0.191  1.0
  B  B9  1  0.508  0.599  0.227  1.0
  B  B10  1  0.819  0.599  0.227  1.0
  B  B11  1  0.324  0.906  0.241  1.0
  B  B12  1  0.884  0.026  0.243  1.0
  B  B13  1  0.524  0.191  0.358  1.0
  B  B14  1  0.208  0.033  0.377  1.0
  B  B15  1  0.702  0.033  0.377  1.0
  B  B16  1  0.181  0.773  0.401  1.0
  B  B17  1  0.492  0.773  0.401  1.0
  B  B18  1  0.508  0.227  0.599  1.0
  B  B19  1  0.819  0.227  0.599  1.0
  B  B20  1  0.298  0.967  0.623  1.0
  B  B21  1  0.792  0.967  0.623  1.0
  B  B22  1  0.476  0.809  0.642  1.0
  B  B23  1  0.116  0.974  0.757  1.0
  B  B24  1  0.676  0.094  0.759  1.0
  B  B25  1  0.181  0.401  0.773  1.0
  B  B26  1  0.492  0.401  0.773  1.0
  B  B27  1  0.476  0.642  0.809  1.0
  B  B28  1  0.324  0.241  0.906  1.0
  B  B29  1  0.298  0.623  0.967  1.0
  B  B30  1  0.792  0.623  0.967  1.0
  B  B31  1  0.116  0.757  0.974  1.0
[/CIF]
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The material described by MgB7 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to four equivalent B(1), four equivalent B(2), and four equivalent B(4) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent B(1), two equivalent B(2), two equivalent B(3), four equivalent B(6), and four equivalent B(7) atoms. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one B(2), one B(3), and one B(4) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one B(1), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the third B site, B(3) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), one B(1), one B(2), one B(4), one B(5), one B(6), and one B(7) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one B(1), one B(2), one B(3), one B(5), one B(6), and one B(7) atom. In the fifth B site, B(5) is bonded in a 6-coordinate geometry to one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Mg(3), one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. In the seventh B site, B(7) is bonded in a 8-coordinate geometry to two equivalent Mg(3), one B(2), one B(3), one B(4), one B(5), one B(6), and one B(7) atom. is represented by the CIF file [CIF]
data_MgB7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   7.247
_cell_length_c   7.247
_cell_angle_alpha   92.132
_cell_angle_beta   114.278
_cell_angle_gamma   114.278
_symmetry_Int_Tables_number   1
_cell_volume   251.905
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Mg  Mg2  1  0.134  0.385  0.385  1.0
  Mg  Mg3  1  0.866  0.615  0.615  1.0
  B  B4  1  0.884  0.243  0.026  1.0
  B  B5  1  0.208  0.377  0.033  1.0
  B  B6  1  0.702  0.377  0.033  1.0
  B  B7  1  0.676  0.759  0.094  1.0
  B  B8  1  0.524  0.358  0.191  1.0
  B  B9  1  0.508  0.599  0.227  1.0
  B  B10  1  0.819  0.599  0.227  1.0
  B  B11  1  0.324  0.906  0.241  1.0
  B  B12  1  0.884  0.026  0.243  1.0
  B  B13  1  0.524  0.191  0.358  1.0
  B  B14  1  0.208  0.033  0.377  1.0
  B  B15  1  0.702  0.033  0.377  1.0
  B  B16  1  0.181  0.773  0.401  1.0
  B  B17  1  0.492  0.773  0.401  1.0
  B  B18  1  0.508  0.227  0.599  1.0
  B  B19  1  0.819  0.227  0.599  1.0
  B  B20  1  0.298  0.967  0.623  1.0
  B  B21  1  0.792  0.967  0.623  1.0
  B  B22  1  0.476  0.809  0.642  1.0
  B  B23  1  0.116  0.974  0.757  1.0
  B  B24  1  0.676  0.094  0.759  1.0
  B  B25  1  0.181  0.401  0.773  1.0
  B  B26  1  0.492  0.401  0.773  1.0
  B  B27  1  0.476  0.642  0.809  1.0
  B  B28  1  0.324  0.241  0.906  1.0
  B  B29  1  0.298  0.623  0.967  1.0
  B  B30  1  0.792  0.623  0.967  1.0
  B  B31  1  0.116  0.757  0.974  1.0
[/CIF]
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