The compound described by NaAl3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted body-centered cubic geometry to six Al(2,2) and eight equivalent Al(1) atoms. In the second Na site, Na(1) is bonded in a distorted body-centered cubic geometry to six Al(2,2) and eight equivalent Al(1) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted body-centered cubic geometry to four Na(1,1) and four Al(2,2) atoms. In the second Al site, Al(2) is bonded in a 14-coordinate geometry to six Na(1,1) and eight equivalent Al(1) atoms. In the third Al site, Al(2) is bonded in a 14-coordinate geometry to six Na(1,1) and eight equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_NaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.778
_cell_length_b   4.778
_cell_length_c   4.778
_cell_angle_alpha   119.536
_cell_angle_beta   119.536
_cell_angle_gamma   90.806
_symmetry_Int_Tables_number   1
_cell_volume   77.678
_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  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by NaAl3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted body-centered cubic geometry to six Al(2,2) and eight equivalent Al(1) atoms. In the second Na site, Na(1) is bonded in a distorted body-centered cubic geometry to six Al(2,2) and eight equivalent Al(1) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted body-centered cubic geometry to four Na(1,1) and four Al(2,2) atoms. In the second Al site, Al(2) is bonded in a 14-coordinate geometry to six Na(1,1) and eight equivalent Al(1) atoms. In the third Al site, Al(2) is bonded in a 14-coordinate geometry to six Na(1,1) and eight equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_NaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.778
_cell_length_b   4.778
_cell_length_c   4.778
_cell_angle_alpha   119.536
_cell_angle_beta   119.536
_cell_angle_gamma   90.806
_symmetry_Int_Tables_number   1
_cell_volume   77.678
_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  0.000  1.0
  Al  Al1  1  0.750  0.250  0.500  1.0
  Al  Al2  1  0.250  0.750  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
[/CIF]
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