The compound described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), and two equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Mg(5), one Si(1), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(4), two equivalent Si(3), and three equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Mg(5), one Si(1), one Si(2), one Si(3), one Si(5), one Si(6), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(1), one Si(4), two equivalent Si(2), and three equivalent Si(5) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(6), and three equivalent Si(3) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Mg(6), two equivalent Mg(1), one Si(3), and one Si(6) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), three equivalent Mg(2), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(3), three equivalent Mg(6), one Si(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), two equivalent Mg(4), one Si(3), and one Si(6) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), three equivalent Mg(5), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(6), three equivalent Mg(3), one Si(1), and one Si(4) atom. is represented by the CIF card [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.472
_cell_length_b   5.928
_cell_length_c   13.865
_cell_angle_alpha   82.707
_cell_angle_beta   84.998
_cell_angle_gamma   88.323
_symmetry_Int_Tables_number   1
_cell_volume   444.376
_cell_formula_units_Z   12
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  0.744  0.490  0.729  1.0
  Mg  Mg1  1  0.693  0.570  0.407  1.0
  Mg  Mg2  1  0.488  0.726  0.066  1.0
  Mg  Mg3  1  0.888  0.988  0.733  1.0
  Mg  Mg4  1  0.647  0.070  0.404  1.0
  Mg  Mg5  1  0.978  0.223  0.066  1.0
  Mg  Mg6  1  0.353  0.930  0.596  1.0
  Mg  Mg7  1  0.256  0.510  0.271  1.0
  Mg  Mg8  1  0.512  0.274  0.934  1.0
  Mg  Mg9  1  0.307  0.430  0.593  1.0
  Mg  Mg10  1  0.112  0.012  0.267  1.0
  Mg  Mg11  1  0.022  0.777  0.934  1.0
  Si  Si12  1  0.255  0.611  0.770  1.0
  Si  Si13  1  0.176  0.754  0.438  1.0
  Si  Si14  1  0.979  0.717  0.129  1.0
  Si  Si15  1  0.361  0.127  0.767  1.0
  Si  Si16  1  0.162  0.208  0.436  1.0
  Si  Si17  1  0.462  0.215  0.131  1.0
  Si  Si18  1  0.824  0.246  0.562  1.0
  Si  Si19  1  0.639  0.873  0.233  1.0
  Si  Si20  1  0.021  0.283  0.871  1.0
  Si  Si21  1  0.838  0.792  0.564  1.0
  Si  Si22  1  0.745  0.389  0.230  1.0
  Si  Si23  1  0.538  0.785  0.869  1.0
[/CIF]
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The compound described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to one Si(2), one Si(3), one Si(4), one Si(5), one Si(6), and two equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to two equivalent Mg(5), one Si(1), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(4), two equivalent Si(3), and three equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Mg(5), one Si(1), one Si(2), one Si(3), one Si(5), one Si(6), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 11-coordinate geometry to one Mg(4), one Mg(5), two equivalent Mg(2), one Si(1), one Si(4), two equivalent Si(2), and three equivalent Si(5) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(6), and three equivalent Si(3) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(4), one Mg(5), one Mg(6), two equivalent Mg(1), one Si(3), and one Si(6) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(5), three equivalent Mg(2), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(3), three equivalent Mg(6), one Si(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(3), one Mg(5), two equivalent Mg(4), one Si(3), and one Si(6) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), three equivalent Mg(5), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(6), three equivalent Mg(3), one Si(1), and one Si(4) atom. is represented by the CIF card [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.472
_cell_length_b   5.928
_cell_length_c   13.865
_cell_angle_alpha   82.707
_cell_angle_beta   84.998
_cell_angle_gamma   88.323
_symmetry_Int_Tables_number   1
_cell_volume   444.376
_cell_formula_units_Z   12
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  0.744  0.490  0.729  1.0
  Mg  Mg1  1  0.693  0.570  0.407  1.0
  Mg  Mg2  1  0.488  0.726  0.066  1.0
  Mg  Mg3  1  0.888  0.988  0.733  1.0
  Mg  Mg4  1  0.647  0.070  0.404  1.0
  Mg  Mg5  1  0.978  0.223  0.066  1.0
  Mg  Mg6  1  0.353  0.930  0.596  1.0
  Mg  Mg7  1  0.256  0.510  0.271  1.0
  Mg  Mg8  1  0.512  0.274  0.934  1.0
  Mg  Mg9  1  0.307  0.430  0.593  1.0
  Mg  Mg10  1  0.112  0.012  0.267  1.0
  Mg  Mg11  1  0.022  0.777  0.934  1.0
  Si  Si12  1  0.255  0.611  0.770  1.0
  Si  Si13  1  0.176  0.754  0.438  1.0
  Si  Si14  1  0.979  0.717  0.129  1.0
  Si  Si15  1  0.361  0.127  0.767  1.0
  Si  Si16  1  0.162  0.208  0.436  1.0
  Si  Si17  1  0.462  0.215  0.131  1.0
  Si  Si18  1  0.824  0.246  0.562  1.0
  Si  Si19  1  0.639  0.873  0.233  1.0
  Si  Si20  1  0.021  0.283  0.871  1.0
  Si  Si21  1  0.838  0.792  0.564  1.0
  Si  Si22  1  0.745  0.389  0.230  1.0
  Si  Si23  1  0.538  0.785  0.869  1.0
[/CIF]
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