The crystal structure described by MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Si(2), and six equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Si(2), and six equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) 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. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(1), one Si(1), and three equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.636
_cell_length_c   7.486
_cell_angle_alpha   83.651
_cell_angle_beta   83.651
_cell_angle_gamma   63.111
_symmetry_Int_Tables_number   1
_cell_volume   210.261
_cell_formula_units_Z   4
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  0.614  0.614  0.746  1.0
  Mg  Mg1  1  0.918  0.918  0.184  1.0
  Mg  Mg2  1  0.386  0.386  0.254  1.0
  Mg  Mg3  1  0.082  0.082  0.816  1.0
  Si  Si4  1  0.859  0.452  0.124  1.0
  Si  Si5  1  0.068  0.661  0.554  1.0
  Si  Si6  1  0.141  0.548  0.876  1.0
  Si  Si7  1  0.932  0.339  0.446  1.0
  Si  Si8  1  0.661  0.068  0.554  1.0
  Si  Si9  1  0.452  0.859  0.124  1.0
  Si  Si10  1  0.339  0.932  0.446  1.0
  Si  Si11  1  0.548  0.141  0.876  1.0
[/CIF]
.
The crystal structure described by MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(2), four equivalent Si(2), and six equivalent Si(1) atoms. In the second Mg site, Mg(2) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Si(2), and six equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) 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. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to one Mg(2), two equivalent Mg(1), one Si(1), and three equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.636
_cell_length_b   5.636
_cell_length_c   7.486
_cell_angle_alpha   83.651
_cell_angle_beta   83.651
_cell_angle_gamma   63.111
_symmetry_Int_Tables_number   1
_cell_volume   210.261
_cell_formula_units_Z   4
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  0.614  0.614  0.746  1.0
  Mg  Mg1  1  0.918  0.918  0.184  1.0
  Mg  Mg2  1  0.386  0.386  0.254  1.0
  Mg  Mg3  1  0.082  0.082  0.816  1.0
  Si  Si4  1  0.859  0.452  0.124  1.0
  Si  Si5  1  0.068  0.661  0.554  1.0
  Si  Si6  1  0.141  0.548  0.876  1.0
  Si  Si7  1  0.932  0.339  0.446  1.0
  Si  Si8  1  0.661  0.068  0.554  1.0
  Si  Si9  1  0.452  0.859  0.124  1.0
  Si  Si10  1  0.339  0.932  0.446  1.0
  Si  Si11  1  0.548  0.141  0.876  1.0
[/CIF]
.