The material structure described by Na3Ca3AlAs4 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded in a 4-coordinate geometry to one As(2) and three equivalent As(1) atoms. Ca(1) is bonded in a 3-coordinate geometry to one As(2) and four equivalent As(1) atoms. Al(1) is bonded in a distorted tetrahedral geometry to one As(2) and three equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Ca(1), and one Al(1) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_Na3Ca3AlAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.475
_cell_length_b   9.475
_cell_length_c   7.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.345
_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
  Na  Na0  1  0.137  0.863  0.173  1.0
  Na  Na1  1  0.275  0.137  0.673  1.0
  Na  Na2  1  0.863  0.725  0.673  1.0
  Na  Na3  1  0.137  0.275  0.173  1.0
  Na  Na4  1  0.725  0.863  0.173  1.0
  Na  Na5  1  0.863  0.137  0.673  1.0
  Ca  Ca6  1  0.475  0.949  0.501  1.0
  Ca  Ca7  1  0.525  0.051  0.001  1.0
  Ca  Ca8  1  0.949  0.475  0.001  1.0
  Ca  Ca9  1  0.475  0.525  0.501  1.0
  Ca  Ca10  1  0.525  0.475  0.001  1.0
  Ca  Ca11  1  0.051  0.525  0.501  1.0
  Al  Al12  1  0.333  0.667  0.878  1.0
  Al  Al13  1  0.667  0.333  0.378  1.0
  As  As14  1  0.190  0.810  0.771  1.0
  As  As15  1  0.380  0.190  0.271  1.0
  As  As16  1  0.810  0.620  0.271  1.0
  As  As17  1  0.190  0.380  0.771  1.0
  As  As18  1  0.620  0.810  0.771  1.0
  As  As19  1  0.810  0.190  0.271  1.0
  As  As20  1  0.333  0.667  0.228  1.0
  As  As21  1  0.667  0.333  0.728  1.0
[/CIF]
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The material structure described by Na3Ca3AlAs4 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded in a 4-coordinate geometry to one As(2) and three equivalent As(1) atoms. Ca(1) is bonded in a 3-coordinate geometry to one As(2) and four equivalent As(1) atoms. Al(1) is bonded in a distorted tetrahedral geometry to one As(2) and three equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to three equivalent Na(1), four equivalent Ca(1), and one Al(1) atom. In the second As site, As(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Ca(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_Na3Ca3AlAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.475
_cell_length_b   9.475
_cell_length_c   7.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   562.345
_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
  Na  Na0  1  0.137  0.863  0.173  1.0
  Na  Na1  1  0.275  0.137  0.673  1.0
  Na  Na2  1  0.863  0.725  0.673  1.0
  Na  Na3  1  0.137  0.275  0.173  1.0
  Na  Na4  1  0.725  0.863  0.173  1.0
  Na  Na5  1  0.863  0.137  0.673  1.0
  Ca  Ca6  1  0.475  0.949  0.501  1.0
  Ca  Ca7  1  0.525  0.051  0.001  1.0
  Ca  Ca8  1  0.949  0.475  0.001  1.0
  Ca  Ca9  1  0.475  0.525  0.501  1.0
  Ca  Ca10  1  0.525  0.475  0.001  1.0
  Ca  Ca11  1  0.051  0.525  0.501  1.0
  Al  Al12  1  0.333  0.667  0.878  1.0
  Al  Al13  1  0.667  0.333  0.378  1.0
  As  As14  1  0.190  0.810  0.771  1.0
  As  As15  1  0.380  0.190  0.271  1.0
  As  As16  1  0.810  0.620  0.271  1.0
  As  As17  1  0.190  0.380  0.771  1.0
  As  As18  1  0.620  0.810  0.771  1.0
  As  As19  1  0.810  0.190  0.271  1.0
  As  As20  1  0.333  0.667  0.228  1.0
  As  As21  1  0.667  0.333  0.728  1.0
[/CIF]
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