The material described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(2), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(2), three equivalent Mg(1), one Si(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.385
_cell_length_b   6.312
_cell_length_c   8.957
_cell_angle_alpha   104.029
_cell_angle_beta   88.283
_cell_angle_gamma   108.395
_symmetry_Int_Tables_number   1
_cell_volume   227.954
_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  0.830  0.715  0.993  1.0
  Mg  Mg1  1  0.746  0.511  0.332  1.0
  Mg  Mg2  1  0.950  0.927  0.669  1.0
  Mg  Mg3  1  0.254  0.489  0.668  1.0
  Mg  Mg4  1  0.050  0.073  0.331  1.0
  Mg  Mg5  1  0.170  0.285  0.007  1.0
  Si  Si6  1  0.426  0.920  0.867  1.0
  Si  Si7  1  0.389  0.790  0.472  1.0
  Si  Si8  1  0.574  0.080  0.133  1.0
  Si  Si9  1  0.318  0.715  0.198  1.0
  Si  Si10  1  0.682  0.285  0.802  1.0
  Si  Si11  1  0.611  0.210  0.528  1.0
[/CIF]
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The material described by MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to three equivalent Si(1) and three equivalent Si(3) atoms. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(3), and three equivalent Si(2) atoms. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Mg(3), three equivalent Mg(2), one Si(2), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(3), two equivalent Mg(2), three equivalent Mg(1), one Si(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.385
_cell_length_b   6.312
_cell_length_c   8.957
_cell_angle_alpha   104.029
_cell_angle_beta   88.283
_cell_angle_gamma   108.395
_symmetry_Int_Tables_number   1
_cell_volume   227.954
_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  0.830  0.715  0.993  1.0
  Mg  Mg1  1  0.746  0.511  0.332  1.0
  Mg  Mg2  1  0.950  0.927  0.669  1.0
  Mg  Mg3  1  0.254  0.489  0.668  1.0
  Mg  Mg4  1  0.050  0.073  0.331  1.0
  Mg  Mg5  1  0.170  0.285  0.007  1.0
  Si  Si6  1  0.426  0.920  0.867  1.0
  Si  Si7  1  0.389  0.790  0.472  1.0
  Si  Si8  1  0.574  0.080  0.133  1.0
  Si  Si9  1  0.318  0.715  0.198  1.0
  Si  Si10  1  0.682  0.285  0.802  1.0
  Si  Si11  1  0.611  0.210  0.528  1.0
[/CIF]
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