The material described by MgSi 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 one Si(3), three equivalent Si(1), and three equivalent Si(2) atoms. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Mg(2), three equivalent Mg(1), three equivalent Mg(3), one Si(1), one Si(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(3), four equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.505
_cell_length_c   7.726
_cell_angle_alpha   78.876
_cell_angle_beta   87.273
_cell_angle_gamma   80.899
_symmetry_Int_Tables_number   1
_cell_volume   216.075
_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  0.057  0.790  0.884  1.0
  Mg  Mg1  1  0.766  0.851  0.534  1.0
  Mg  Mg2  1  0.526  0.833  0.184  1.0
  Mg  Mg3  1  0.943  0.210  0.116  1.0
  Mg  Mg4  1  0.234  0.149  0.466  1.0
  Mg  Mg5  1  0.474  0.167  0.816  1.0
  Si  Si6  1  0.583  0.631  0.866  1.0
  Si  Si7  1  0.055  0.653  0.266  1.0
  Si  Si8  1  0.293  0.636  0.551  1.0
  Si  Si9  1  0.945  0.347  0.734  1.0
  Si  Si10  1  0.417  0.369  0.134  1.0
  Si  Si11  1  0.707  0.364  0.449  1.0
[/CIF]
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The material described by MgSi 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 one Si(3), three equivalent Si(1), and three equivalent Si(2) atoms. In the second Mg site, Mg(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. In the third Mg site, Mg(3) is bonded in a 7-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Mg(2), three equivalent Mg(1), three equivalent Mg(3), one Si(1), one Si(2), and one Si(3) atom. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Si(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 11-coordinate geometry to one Mg(1), two equivalent Mg(3), four equivalent Mg(2), one Si(1), one Si(3), and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.505
_cell_length_c   7.726
_cell_angle_alpha   78.876
_cell_angle_beta   87.273
_cell_angle_gamma   80.899
_symmetry_Int_Tables_number   1
_cell_volume   216.075
_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  0.057  0.790  0.884  1.0
  Mg  Mg1  1  0.766  0.851  0.534  1.0
  Mg  Mg2  1  0.526  0.833  0.184  1.0
  Mg  Mg3  1  0.943  0.210  0.116  1.0
  Mg  Mg4  1  0.234  0.149  0.466  1.0
  Mg  Mg5  1  0.474  0.167  0.816  1.0
  Si  Si6  1  0.583  0.631  0.866  1.0
  Si  Si7  1  0.055  0.653  0.266  1.0
  Si  Si8  1  0.293  0.636  0.551  1.0
  Si  Si9  1  0.945  0.347  0.734  1.0
  Si  Si10  1  0.417  0.369  0.134  1.0
  Si  Si11  1  0.707  0.364  0.449  1.0
[/CIF]
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