The compound described by MgSi is delta Molybdenum Boride-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 one Si(1), one Si(4), two equivalent Si(2), and two equivalent Si(5) 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 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 7-coordinate geometry to 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 6-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 8-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), two equivalent Mg(5), one Si(2), and one Si(5) atom. 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 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), three equivalent Mg(5), one Si(2), and one Si(5) atom. 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   5.418
_cell_length_b   5.890
_cell_length_c   14.024
_cell_angle_alpha   95.799
_cell_angle_beta   93.797
_cell_angle_gamma   90.789
_symmetry_Int_Tables_number   1
_cell_volume   444.161
_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  0.731  0.643  0.762  1.0
  Mg  Mg1  1  0.613  0.741  0.097  1.0
  Mg  Mg2  1  0.491  0.244  0.435  1.0
  Mg  Mg3  1  0.881  0.148  0.774  1.0
  Mg  Mg4  1  0.703  0.243  0.095  1.0
  Mg  Mg5  1  0.986  0.741  0.432  1.0
  Mg  Mg6  1  0.387  0.259  0.903  1.0
  Mg  Mg7  1  0.269  0.357  0.238  1.0
  Mg  Mg8  1  0.509  0.756  0.565  1.0
  Mg  Mg9  1  0.297  0.757  0.905  1.0
  Mg  Mg10  1  0.119  0.852  0.226  1.0
  Mg  Mg11  1  0.014  0.259  0.568  1.0
  Si  Si12  1  0.239  0.495  0.730  1.0
  Si  Si13  1  0.173  0.488  0.058  1.0
  Si  Si14  1  0.982  0.217  0.373  1.0
  Si  Si15  1  0.351  0.989  0.730  1.0
  Si  Si16  1  0.176  0.065  0.060  1.0
  Si  Si17  1  0.469  0.724  0.368  1.0
  Si  Si18  1  0.824  0.935  0.940  1.0
  Si  Si19  1  0.649  0.011  0.270  1.0
  Si  Si20  1  0.018  0.783  0.627  1.0
  Si  Si21  1  0.827  0.512  0.942  1.0
  Si  Si22  1  0.761  0.505  0.270  1.0
  Si  Si23  1  0.531  0.276  0.632  1.0
[/CIF]
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The compound described by MgSi is delta Molybdenum Boride-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 one Si(1), one Si(4), two equivalent Si(2), and two equivalent Si(5) 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 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 7-coordinate geometry to 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 6-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 8-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), two equivalent Mg(5), one Si(2), and one Si(5) atom. 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 9-coordinate geometry to one Mg(1), one Mg(4), two equivalent Mg(2), three equivalent Mg(5), one Si(2), and one Si(5) atom. 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   5.418
_cell_length_b   5.890
_cell_length_c   14.024
_cell_angle_alpha   95.799
_cell_angle_beta   93.797
_cell_angle_gamma   90.789
_symmetry_Int_Tables_number   1
_cell_volume   444.161
_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  0.731  0.643  0.762  1.0
  Mg  Mg1  1  0.613  0.741  0.097  1.0
  Mg  Mg2  1  0.491  0.244  0.435  1.0
  Mg  Mg3  1  0.881  0.148  0.774  1.0
  Mg  Mg4  1  0.703  0.243  0.095  1.0
  Mg  Mg5  1  0.986  0.741  0.432  1.0
  Mg  Mg6  1  0.387  0.259  0.903  1.0
  Mg  Mg7  1  0.269  0.357  0.238  1.0
  Mg  Mg8  1  0.509  0.756  0.565  1.0
  Mg  Mg9  1  0.297  0.757  0.905  1.0
  Mg  Mg10  1  0.119  0.852  0.226  1.0
  Mg  Mg11  1  0.014  0.259  0.568  1.0
  Si  Si12  1  0.239  0.495  0.730  1.0
  Si  Si13  1  0.173  0.488  0.058  1.0
  Si  Si14  1  0.982  0.217  0.373  1.0
  Si  Si15  1  0.351  0.989  0.730  1.0
  Si  Si16  1  0.176  0.065  0.060  1.0
  Si  Si17  1  0.469  0.724  0.368  1.0
  Si  Si18  1  0.824  0.935  0.940  1.0
  Si  Si19  1  0.649  0.011  0.270  1.0
  Si  Si20  1  0.018  0.783  0.627  1.0
  Si  Si21  1  0.827  0.512  0.942  1.0
  Si  Si22  1  0.761  0.505  0.270  1.0
  Si  Si23  1  0.531  0.276  0.632  1.0
[/CIF]
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