The material described by Na3Ca3AlSb4 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded in a 4-coordinate geometry to one Sb(2) and three equivalent Sb(1) atoms. Ca(1) is bonded in a 3-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. Al(1) is bonded in a distorted tetrahedral geometry to one Sb(2) and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(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 Sb site, Sb(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_Na3Ca3AlSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.113
_cell_length_b   10.113
_cell_length_c   7.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   673.132
_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  0.855  0.145  0.549  1.0
  Na  Na1  1  0.290  0.145  0.549  1.0
  Na  Na2  1  0.855  0.710  0.549  1.0
  Na  Na3  1  0.145  0.855  0.049  1.0
  Na  Na4  1  0.710  0.855  0.049  1.0
  Na  Na5  1  0.145  0.290  0.049  1.0
  Ca  Ca6  1  0.479  0.521  0.730  1.0
  Ca  Ca7  1  0.041  0.521  0.730  1.0
  Ca  Ca8  1  0.479  0.959  0.730  1.0
  Ca  Ca9  1  0.521  0.479  0.230  1.0
  Ca  Ca10  1  0.959  0.479  0.230  1.0
  Ca  Ca11  1  0.521  0.041  0.230  1.0
  Al  Al12  1  0.667  0.333  0.859  1.0
  Al  Al13  1  0.333  0.667  0.359  1.0
  Sb  Sb14  1  0.812  0.188  0.964  1.0
  Sb  Sb15  1  0.375  0.188  0.964  1.0
  Sb  Sb16  1  0.812  0.625  0.964  1.0
  Sb  Sb17  1  0.188  0.812  0.464  1.0
  Sb  Sb18  1  0.625  0.812  0.464  1.0
  Sb  Sb19  1  0.188  0.375  0.464  1.0
  Sb  Sb20  1  0.667  0.333  0.497  1.0
  Sb  Sb21  1  0.333  0.667  0.997  1.0
[/CIF]
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The material described by Na3Ca3AlSb4 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded in a 4-coordinate geometry to one Sb(2) and three equivalent Sb(1) atoms. Ca(1) is bonded in a 3-coordinate geometry to one Sb(2) and four equivalent Sb(1) atoms. Al(1) is bonded in a distorted tetrahedral geometry to one Sb(2) and three equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(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 Sb site, Sb(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_Na3Ca3AlSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.113
_cell_length_b   10.113
_cell_length_c   7.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   673.132
_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  0.855  0.145  0.549  1.0
  Na  Na1  1  0.290  0.145  0.549  1.0
  Na  Na2  1  0.855  0.710  0.549  1.0
  Na  Na3  1  0.145  0.855  0.049  1.0
  Na  Na4  1  0.710  0.855  0.049  1.0
  Na  Na5  1  0.145  0.290  0.049  1.0
  Ca  Ca6  1  0.479  0.521  0.730  1.0
  Ca  Ca7  1  0.041  0.521  0.730  1.0
  Ca  Ca8  1  0.479  0.959  0.730  1.0
  Ca  Ca9  1  0.521  0.479  0.230  1.0
  Ca  Ca10  1  0.959  0.479  0.230  1.0
  Ca  Ca11  1  0.521  0.041  0.230  1.0
  Al  Al12  1  0.667  0.333  0.859  1.0
  Al  Al13  1  0.333  0.667  0.359  1.0
  Sb  Sb14  1  0.812  0.188  0.964  1.0
  Sb  Sb15  1  0.375  0.188  0.964  1.0
  Sb  Sb16  1  0.812  0.625  0.964  1.0
  Sb  Sb17  1  0.188  0.812  0.464  1.0
  Sb  Sb18  1  0.625  0.812  0.464  1.0
  Sb  Sb19  1  0.188  0.375  0.464  1.0
  Sb  Sb20  1  0.667  0.333  0.497  1.0
  Sb  Sb21  1  0.333  0.667  0.997  1.0
[/CIF]
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