The structure described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 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(1), two equivalent Si(4), and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Si(5), two equivalent Si(3), and three equivalent Si(4) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), two equivalent Si(6), and three equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(2), two equivalent Si(6), and three equivalent Si(1) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(4), and two equivalent Si(5) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(6), two equivalent Si(1), 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(1), two equivalent Mg(6), three equivalent Mg(4), one Si(2), and one Si(6) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(5), two equivalent Mg(3), two equivalent Mg(4), one Si(1), one Si(5), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(2), two equivalent Mg(6), three equivalent Mg(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(5), three equivalent Mg(2), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(5), three equivalent Mg(3), 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(6), two equivalent Mg(3), two equivalent Mg(4), one Si(1), one Si(2), and one Si(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.390
_cell_length_b   5.402
_cell_length_c   10.215
_cell_angle_alpha   92.365
_cell_angle_beta   91.033
_cell_angle_gamma   111.828
_symmetry_Int_Tables_number   1
_cell_volume   224.561
_cell_formula_units_Z   6
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  0.316  0.741  0.905  1.0
  Mg  Mg1  1  0.577  0.264  0.094  1.0
  Mg  Mg2  1  0.923  0.083  0.343  1.0
  Mg  Mg3  1  0.845  0.917  0.656  1.0
  Mg  Mg4  1  0.256  0.655  0.206  1.0
  Mg  Mg5  1  0.634  0.351  0.794  1.0
  Si  Si6  1  0.201  0.512  0.648  1.0
  Si  Si7  1  0.225  0.764  0.462  1.0
  Si  Si8  1  0.042  0.151  0.913  1.0
  Si  Si9  1  0.843  0.848  0.087  1.0
  Si  Si10  1  0.672  0.490  0.355  1.0
  Si  Si11  1  0.465  0.224  0.537  1.0
[/CIF]
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The structure described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 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(1), two equivalent Si(4), and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one Si(5), two equivalent Si(3), and three equivalent Si(4) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(4), two equivalent Si(2), two equivalent Si(6), and three equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 7-coordinate geometry to one Si(3), two equivalent Si(2), two equivalent Si(6), and three equivalent Si(1) atoms. In the fifth Mg site, Mg(5) is bonded in a 5-coordinate geometry to one Si(2), two equivalent Si(4), and two equivalent Si(5) atoms. In the sixth Mg site, Mg(6) is bonded in a 5-coordinate geometry to one Si(6), two equivalent Si(1), 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(1), two equivalent Mg(6), three equivalent Mg(4), one Si(2), and one Si(6) atom. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one Mg(5), two equivalent Mg(3), two equivalent Mg(4), one Si(1), one Si(5), and one Si(6) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Mg(2), two equivalent Mg(6), three equivalent Mg(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(5), three equivalent Mg(2), and one Si(3) atom. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(5), three equivalent Mg(3), 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(6), two equivalent Mg(3), two equivalent Mg(4), one Si(1), one Si(2), and one Si(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.390
_cell_length_b   5.402
_cell_length_c   10.215
_cell_angle_alpha   92.365
_cell_angle_beta   91.033
_cell_angle_gamma   111.828
_symmetry_Int_Tables_number   1
_cell_volume   224.561
_cell_formula_units_Z   6
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  0.316  0.741  0.905  1.0
  Mg  Mg1  1  0.577  0.264  0.094  1.0
  Mg  Mg2  1  0.923  0.083  0.343  1.0
  Mg  Mg3  1  0.845  0.917  0.656  1.0
  Mg  Mg4  1  0.256  0.655  0.206  1.0
  Mg  Mg5  1  0.634  0.351  0.794  1.0
  Si  Si6  1  0.201  0.512  0.648  1.0
  Si  Si7  1  0.225  0.764  0.462  1.0
  Si  Si8  1  0.042  0.151  0.913  1.0
  Si  Si9  1  0.843  0.848  0.087  1.0
  Si  Si10  1  0.672  0.490  0.355  1.0
  Si  Si11  1  0.465  0.224  0.537  1.0
[/CIF]
.