The material structure described by NaAlSi4 crystallizes in the tetragonal P4mm space group. Na(1) is bonded in a 1-coordinate geometry to one Si(3), four equivalent Si(1), and four equivalent Si(2) atoms. Al(1) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a body-centered cubic geometry to two equivalent Na(1), two equivalent Al(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one Al(1), and four equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Na(1) and four equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.334
_cell_length_b   4.334
_cell_length_c   5.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.598
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.338  1.0
  Al  Al1  1  0.500  0.500  0.672  1.0
  Si  Si2  1  0.500  0.000  0.990  1.0
  Si  Si3  1  0.000  0.500  0.990  1.0
  Si  Si4  1  0.500  0.500  0.215  1.0
  Si  Si5  1  0.000  0.000  0.794  1.0
[/CIF]
.
The material structure described by NaAlSi4 crystallizes in the tetragonal P4mm space group. Na(1) is bonded in a 1-coordinate geometry to one Si(3), four equivalent Si(1), and four equivalent Si(2) atoms. Al(1) is bonded in a 5-coordinate geometry to one Si(2) and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a body-centered cubic geometry to two equivalent Na(1), two equivalent Al(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Na(1), one Al(1), and four equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Na(1) and four equivalent Si(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.334
_cell_length_b   4.334
_cell_length_c   5.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.598
_cell_formula_units_Z   1
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
  Na  Na0  1  0.000  0.000  0.338  1.0
  Al  Al1  1  0.500  0.500  0.672  1.0
  Si  Si2  1  0.500  0.000  0.990  1.0
  Si  Si3  1  0.000  0.500  0.990  1.0
  Si  Si4  1  0.500  0.500  0.215  1.0
  Si  Si5  1  0.000  0.000  0.794  1.0
[/CIF]
.