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 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(5), and three equivalent Si(2) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(6), and two 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(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(2), three equivalent Mg(5), one Si(3), and one Si(5) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), one Si(2), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(5), three equivalent Mg(2), one Si(2), and one Si(6) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(3), and one Si(5) atom. is represented by the CIF file [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   6.057
_cell_length_c   14.347
_cell_angle_alpha   91.354
_cell_angle_beta   89.811
_cell_angle_gamma   101.884
_symmetry_Int_Tables_number   1
_cell_volume   446.111
_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  0.889  0.318  0.114  1.0
  Mg  Mg1  1  0.269  0.709  0.420  1.0
  Mg  Mg2  1  0.600  0.591  0.755  1.0
  Mg  Mg3  1  0.933  0.826  0.088  1.0
  Mg  Mg4  1  0.211  0.201  0.448  1.0
  Mg  Mg5  1  0.535  0.081  0.781  1.0
  Mg  Mg6  1  0.465  0.919  0.219  1.0
  Mg  Mg7  1  0.789  0.799  0.552  1.0
  Mg  Mg8  1  0.111  0.682  0.886  1.0
  Mg  Mg9  1  0.400  0.409  0.245  1.0
  Mg  Mg10  1  0.731  0.291  0.580  1.0
  Mg  Mg11  1  0.067  0.174  0.912  1.0
  Si  Si12  1  0.373  0.633  0.063  1.0
  Si  Si13  1  0.694  0.070  0.398  1.0
  Si  Si14  1  0.018  0.972  0.730  1.0
  Si  Si15  1  0.367  0.207  0.068  1.0
  Si  Si16  1  0.713  0.484  0.402  1.0
  Si  Si17  1  0.041  0.383  0.735  1.0
  Si  Si18  1  0.982  0.028  0.270  1.0
  Si  Si19  1  0.306  0.930  0.602  1.0
  Si  Si20  1  0.627  0.367  0.937  1.0
  Si  Si21  1  0.959  0.617  0.265  1.0
  Si  Si22  1  0.287  0.516  0.598  1.0
  Si  Si23  1  0.633  0.793  0.932  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 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), one Si(4), one Si(5), and two equivalent Si(6) atoms. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one Si(3), one Si(6), two equivalent Si(1), and two equivalent Si(4) atoms. In the fifth Mg site, Mg(5) is bonded in a 6-coordinate geometry to one Si(3), two equivalent Si(5), and three equivalent Si(2) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(1), one Si(2), one Si(4), one Si(6), and two 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(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(6), two equivalent Mg(2), three equivalent Mg(5), one Si(3), and one Si(5) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(3), one Mg(4), one Mg(5), two equivalent Mg(6), one Si(2), and one Si(6) atom. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Mg(3), one Mg(6), two equivalent Mg(1), two equivalent Mg(4), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(5), three equivalent Mg(2), one Si(2), and one Si(6) atom. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to one Mg(1), one Mg(2), one Mg(4), one Mg(6), two equivalent Mg(3), one Si(3), and one Si(5) atom. is represented by the CIF file [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   6.057
_cell_length_c   14.347
_cell_angle_alpha   91.354
_cell_angle_beta   89.811
_cell_angle_gamma   101.884
_symmetry_Int_Tables_number   1
_cell_volume   446.111
_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  0.889  0.318  0.114  1.0
  Mg  Mg1  1  0.269  0.709  0.420  1.0
  Mg  Mg2  1  0.600  0.591  0.755  1.0
  Mg  Mg3  1  0.933  0.826  0.088  1.0
  Mg  Mg4  1  0.211  0.201  0.448  1.0
  Mg  Mg5  1  0.535  0.081  0.781  1.0
  Mg  Mg6  1  0.465  0.919  0.219  1.0
  Mg  Mg7  1  0.789  0.799  0.552  1.0
  Mg  Mg8  1  0.111  0.682  0.886  1.0
  Mg  Mg9  1  0.400  0.409  0.245  1.0
  Mg  Mg10  1  0.731  0.291  0.580  1.0
  Mg  Mg11  1  0.067  0.174  0.912  1.0
  Si  Si12  1  0.373  0.633  0.063  1.0
  Si  Si13  1  0.694  0.070  0.398  1.0
  Si  Si14  1  0.018  0.972  0.730  1.0
  Si  Si15  1  0.367  0.207  0.068  1.0
  Si  Si16  1  0.713  0.484  0.402  1.0
  Si  Si17  1  0.041  0.383  0.735  1.0
  Si  Si18  1  0.982  0.028  0.270  1.0
  Si  Si19  1  0.306  0.930  0.602  1.0
  Si  Si20  1  0.627  0.367  0.937  1.0
  Si  Si21  1  0.959  0.617  0.265  1.0
  Si  Si22  1  0.287  0.516  0.598  1.0
  Si  Si23  1  0.633  0.793  0.932  1.0
[/CIF]
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