The material described by MgSi2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Si(1) and six equivalent Si(2) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to four equivalent Si(1) and six equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Si(2), and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.024
_cell_length_b   7.379
_cell_length_c   9.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.946
_cell_formula_units_Z   8
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  0.750  0.887  0.639  1.0
  Mg  Mg1  1  0.250  0.705  0.102  1.0
  Mg  Mg2  1  0.750  0.205  0.398  1.0
  Mg  Mg3  1  0.250  0.387  0.861  1.0
  Mg  Mg4  1  0.250  0.113  0.361  1.0
  Mg  Mg5  1  0.750  0.295  0.898  1.0
  Mg  Mg6  1  0.250  0.795  0.602  1.0
  Mg  Mg7  1  0.750  0.613  0.139  1.0
  Si  Si8  1  0.948  0.499  0.630  1.0
  Si  Si9  1  0.452  0.322  0.138  1.0
  Si  Si10  1  0.952  0.822  0.362  1.0
  Si  Si11  1  0.448  0.999  0.870  1.0
  Si  Si12  1  0.052  0.501  0.370  1.0
  Si  Si13  1  0.548  0.678  0.862  1.0
  Si  Si14  1  0.048  0.178  0.638  1.0
  Si  Si15  1  0.552  0.001  0.130  1.0
  Si  Si16  1  0.548  0.822  0.362  1.0
  Si  Si17  1  0.052  0.999  0.870  1.0
  Si  Si18  1  0.552  0.499  0.630  1.0
  Si  Si19  1  0.048  0.322  0.138  1.0
  Si  Si20  1  0.452  0.178  0.638  1.0
  Si  Si21  1  0.948  0.001  0.130  1.0
  Si  Si22  1  0.448  0.501  0.370  1.0
  Si  Si23  1  0.952  0.678  0.862  1.0
[/CIF]
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The material described by MgSi2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 10-coordinate geometry to four equivalent Si(1) and six equivalent Si(2) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to four equivalent Si(1) and six equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), one Si(2), and two equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.024
_cell_length_b   7.379
_cell_length_c   9.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   419.946
_cell_formula_units_Z   8
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  0.750  0.887  0.639  1.0
  Mg  Mg1  1  0.250  0.705  0.102  1.0
  Mg  Mg2  1  0.750  0.205  0.398  1.0
  Mg  Mg3  1  0.250  0.387  0.861  1.0
  Mg  Mg4  1  0.250  0.113  0.361  1.0
  Mg  Mg5  1  0.750  0.295  0.898  1.0
  Mg  Mg6  1  0.250  0.795  0.602  1.0
  Mg  Mg7  1  0.750  0.613  0.139  1.0
  Si  Si8  1  0.948  0.499  0.630  1.0
  Si  Si9  1  0.452  0.322  0.138  1.0
  Si  Si10  1  0.952  0.822  0.362  1.0
  Si  Si11  1  0.448  0.999  0.870  1.0
  Si  Si12  1  0.052  0.501  0.370  1.0
  Si  Si13  1  0.548  0.678  0.862  1.0
  Si  Si14  1  0.048  0.178  0.638  1.0
  Si  Si15  1  0.552  0.001  0.130  1.0
  Si  Si16  1  0.548  0.822  0.362  1.0
  Si  Si17  1  0.052  0.999  0.870  1.0
  Si  Si18  1  0.552  0.499  0.630  1.0
  Si  Si19  1  0.048  0.322  0.138  1.0
  Si  Si20  1  0.452  0.178  0.638  1.0
  Si  Si21  1  0.948  0.001  0.130  1.0
  Si  Si22  1  0.448  0.501  0.370  1.0
  Si  Si23  1  0.952  0.678  0.862  1.0
[/CIF]
.