The material described by Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(7) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(4), one Si(3), one Si(8), and two equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to two equivalent Mg(4), one Si(2), one Si(7), one Si(8), two equivalent Si(4), and two equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Si(5), two equivalent Si(2), and two equivalent Si(8) atoms. In the fifth Mg site, Mg(5) is bonded in a 9-coordinate geometry to one Si(4), one Si(5), one Si(6), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(5), one Si(6), two equivalent Si(7), and two equivalent Si(8) atoms. There are eight 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(5), one Si(2), one Si(7), and two equivalent Si(6) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(4), two equivalent Mg(5), one Si(1), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(5), one Si(7), and two equivalent Si(4) atoms. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to one Mg(5), two equivalent Mg(3), one Si(6), and two equivalent Si(3) atoms. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(5), one Mg(6), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(5), one Mg(6), one Si(4), two equivalent Si(1), and two equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(6), one Si(1), and one Si(3) atom. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(4), two equivalent Mg(6), and two equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   7.980
_cell_length_c   9.771
_cell_angle_alpha   66.890
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.991
_cell_formula_units_Z   2
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  0.500  0.975  0.550  1.0
  Mg  Mg1  1  0.000  0.158  0.783  1.0
  Mg  Mg2  1  0.000  0.464  0.059  1.0
  Mg  Mg3  1  0.500  0.793  0.872  1.0
  Mg  Mg4  1  0.500  0.487  0.552  1.0
  Mg  Mg5  1  0.500  0.112  0.081  1.0
  Si  Si6  1  0.000  0.773  0.429  1.0
  Si  Si7  1  0.000  0.657  0.706  1.0
  Si  Si8  1  0.000  0.282  0.459  1.0
  Si  Si9  1  0.500  0.430  0.288  1.0
  Si  Si10  1  0.500  0.437  0.836  1.0
  Si  Si11  1  0.500  0.742  0.258  1.0
  Si  Si12  1  0.000  0.099  0.310  1.0
  Si  Si13  1  0.000  0.844  0.064  1.0
[/CIF]
.
The material described by Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Mg(4), two equivalent Si(1), two equivalent Si(2), two equivalent Si(3), and two equivalent Si(7) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(4), one Si(3), one Si(8), and two equivalent Si(5) atoms. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to two equivalent Mg(4), one Si(2), one Si(7), one Si(8), two equivalent Si(4), and two equivalent Si(5) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Si(5), two equivalent Si(2), and two equivalent Si(8) atoms. In the fifth Mg site, Mg(5) is bonded in a 9-coordinate geometry to one Si(4), one Si(5), one Si(6), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the sixth Mg site, Mg(6) is bonded in a 6-coordinate geometry to one Si(5), one Si(6), two equivalent Si(7), and two equivalent Si(8) atoms. There are eight 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(5), one Si(2), one Si(7), and two equivalent Si(6) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(4), two equivalent Mg(5), one Si(1), and two equivalent Si(5) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Mg(2), two equivalent Mg(1), two equivalent Mg(5), one Si(7), and two equivalent Si(4) atoms. In the fourth Si site, Si(4) is bonded in a 6-coordinate geometry to one Mg(5), two equivalent Mg(3), one Si(6), and two equivalent Si(3) atoms. In the fifth Si site, Si(5) is bonded in a 9-coordinate geometry to one Mg(4), one Mg(5), one Mg(6), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Si(2) atoms. In the sixth Si site, Si(6) is bonded in a 7-coordinate geometry to one Mg(5), one Mg(6), one Si(4), two equivalent Si(1), and two equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded in a 7-coordinate geometry to one Mg(3), two equivalent Mg(1), two equivalent Mg(6), one Si(1), and one Si(3) atom. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to one Mg(2), one Mg(3), two equivalent Mg(4), two equivalent Mg(6), and two equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_Mg3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.626
_cell_length_b   7.980
_cell_length_c   9.771
_cell_angle_alpha   66.890
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.991
_cell_formula_units_Z   2
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  0.500  0.975  0.550  1.0
  Mg  Mg1  1  0.000  0.158  0.783  1.0
  Mg  Mg2  1  0.000  0.464  0.059  1.0
  Mg  Mg3  1  0.500  0.793  0.872  1.0
  Mg  Mg4  1  0.500  0.487  0.552  1.0
  Mg  Mg5  1  0.500  0.112  0.081  1.0
  Si  Si6  1  0.000  0.773  0.429  1.0
  Si  Si7  1  0.000  0.657  0.706  1.0
  Si  Si8  1  0.000  0.282  0.459  1.0
  Si  Si9  1  0.500  0.430  0.288  1.0
  Si  Si10  1  0.500  0.437  0.836  1.0
  Si  Si11  1  0.500  0.742  0.258  1.0
  Si  Si12  1  0.000  0.099  0.310  1.0
  Si  Si13  1  0.000  0.844  0.064  1.0
[/CIF]
.