The crystal structure described by Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four 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 Ba(1), two equivalent Ba(2), two equivalent Ba(3), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Si(2), and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Ba3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.606
_cell_length_b   8.606
_cell_length_c   11.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.401
_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
  Ba  Ba0  1  0.500  0.000  0.750  1.0
  Ba  Ba1  1  0.500  0.000  0.250  1.0
  Ba  Ba2  1  0.000  0.500  0.750  1.0
  Ba  Ba3  1  0.000  0.500  0.250  1.0
  Ba  Ba4  1  0.000  0.000  0.830  1.0
  Ba  Ba5  1  0.500  0.500  0.330  1.0
  Ba  Ba6  1  0.500  0.500  0.670  1.0
  Ba  Ba7  1  0.000  0.000  0.170  1.0
  Ba  Ba8  1  0.664  0.664  0.000  1.0
  Ba  Ba9  1  0.836  0.164  0.500  1.0
  Ba  Ba10  1  0.164  0.836  0.500  1.0
  Ba  Ba11  1  0.336  0.336  0.000  1.0
  Si  Si12  1  0.799  0.799  0.644  1.0
  Si  Si13  1  0.201  0.201  0.644  1.0
  Si  Si14  1  0.799  0.799  0.356  1.0
  Si  Si15  1  0.299  0.701  0.144  1.0
  Si  Si16  1  0.701  0.299  0.144  1.0
  Si  Si17  1  0.701  0.299  0.856  1.0
  Si  Si18  1  0.299  0.701  0.856  1.0
  Si  Si19  1  0.201  0.201  0.356  1.0
  Si  Si20  1  0.701  0.102  0.000  1.0
  Si  Si21  1  0.299  0.898  0.000  1.0
  Si  Si22  1  0.102  0.701  0.000  1.0
  Si  Si23  1  0.602  0.799  0.500  1.0
  Si  Si24  1  0.898  0.299  0.000  1.0
  Si  Si25  1  0.201  0.398  0.500  1.0
  Si  Si26  1  0.799  0.602  0.500  1.0
  Si  Si27  1  0.398  0.201  0.500  1.0
[/CIF]
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The crystal structure described by Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four 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 Ba(1), two equivalent Ba(2), two equivalent Ba(3), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Si(2), and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Ba3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.606
_cell_length_b   8.606
_cell_length_c   11.967
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.401
_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
  Ba  Ba0  1  0.500  0.000  0.750  1.0
  Ba  Ba1  1  0.500  0.000  0.250  1.0
  Ba  Ba2  1  0.000  0.500  0.750  1.0
  Ba  Ba3  1  0.000  0.500  0.250  1.0
  Ba  Ba4  1  0.000  0.000  0.830  1.0
  Ba  Ba5  1  0.500  0.500  0.330  1.0
  Ba  Ba6  1  0.500  0.500  0.670  1.0
  Ba  Ba7  1  0.000  0.000  0.170  1.0
  Ba  Ba8  1  0.664  0.664  0.000  1.0
  Ba  Ba9  1  0.836  0.164  0.500  1.0
  Ba  Ba10  1  0.164  0.836  0.500  1.0
  Ba  Ba11  1  0.336  0.336  0.000  1.0
  Si  Si12  1  0.799  0.799  0.644  1.0
  Si  Si13  1  0.201  0.201  0.644  1.0
  Si  Si14  1  0.799  0.799  0.356  1.0
  Si  Si15  1  0.299  0.701  0.144  1.0
  Si  Si16  1  0.701  0.299  0.144  1.0
  Si  Si17  1  0.701  0.299  0.856  1.0
  Si  Si18  1  0.299  0.701  0.856  1.0
  Si  Si19  1  0.201  0.201  0.356  1.0
  Si  Si20  1  0.701  0.102  0.000  1.0
  Si  Si21  1  0.299  0.898  0.000  1.0
  Si  Si22  1  0.102  0.701  0.000  1.0
  Si  Si23  1  0.602  0.799  0.500  1.0
  Si  Si24  1  0.898  0.299  0.000  1.0
  Si  Si25  1  0.201  0.398  0.500  1.0
  Si  Si26  1  0.799  0.602  0.500  1.0
  Si  Si27  1  0.398  0.201  0.500  1.0
[/CIF]
.