The compound described by Ba3AlAs3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Al(1), two equivalent As(2), and four equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Al(1), one As(1), and five equivalent As(2) atoms. Al(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted face-sharing AlBa4As4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Al(1) atoms. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3AlAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.600
_cell_length_b   10.600
_cell_length_c   13.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.820
_symmetry_Int_Tables_number   1
_cell_volume   931.504
_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  0.832  0.832  0.347  1.0
  Ba  Ba1  1  0.168  0.168  0.653  1.0
  Ba  Ba2  1  0.668  0.668  0.847  1.0
  Ba  Ba3  1  0.332  0.332  0.153  1.0
  Ba  Ba4  1  0.864  0.512  0.130  1.0
  Ba  Ba5  1  0.488  0.136  0.870  1.0
  Ba  Ba6  1  0.988  0.636  0.630  1.0
  Ba  Ba7  1  0.364  0.012  0.370  1.0
  Ba  Ba8  1  0.136  0.488  0.870  1.0
  Ba  Ba9  1  0.512  0.864  0.130  1.0
  Ba  Ba10  1  0.012  0.364  0.370  1.0
  Ba  Ba11  1  0.636  0.988  0.630  1.0
  Al  Al12  1  0.083  0.917  0.000  1.0
  Al  Al13  1  0.583  0.417  0.500  1.0
  Al  Al14  1  0.917  0.083  0.000  1.0
  Al  Al15  1  0.417  0.583  0.500  1.0
  As  As16  1  0.799  0.799  0.095  1.0
  As  As17  1  0.201  0.201  0.905  1.0
  As  As18  1  0.701  0.701  0.595  1.0
  As  As19  1  0.299  0.299  0.405  1.0
  As  As20  1  0.034  0.347  0.117  1.0
  As  As21  1  0.653  0.966  0.883  1.0
  As  As22  1  0.153  0.466  0.617  1.0
  As  As23  1  0.534  0.847  0.383  1.0
  As  As24  1  0.966  0.653  0.883  1.0
  As  As25  1  0.347  0.034  0.117  1.0
  As  As26  1  0.847  0.534  0.383  1.0
  As  As27  1  0.466  0.153  0.617  1.0
[/CIF]
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The compound described by Ba3AlAs3 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent Al(1), two equivalent As(2), and four equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Al(1), one As(1), and five equivalent As(2) atoms. Al(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), two equivalent As(1), and two equivalent As(2) atoms to form distorted face-sharing AlBa4As4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 8-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), and two equivalent Al(1) atoms. In the second As site, As(2) is bonded in a 7-coordinate geometry to one Ba(1), five equivalent Ba(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3AlAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.600
_cell_length_b   10.600
_cell_length_c   13.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.820
_symmetry_Int_Tables_number   1
_cell_volume   931.504
_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  0.832  0.832  0.347  1.0
  Ba  Ba1  1  0.168  0.168  0.653  1.0
  Ba  Ba2  1  0.668  0.668  0.847  1.0
  Ba  Ba3  1  0.332  0.332  0.153  1.0
  Ba  Ba4  1  0.864  0.512  0.130  1.0
  Ba  Ba5  1  0.488  0.136  0.870  1.0
  Ba  Ba6  1  0.988  0.636  0.630  1.0
  Ba  Ba7  1  0.364  0.012  0.370  1.0
  Ba  Ba8  1  0.136  0.488  0.870  1.0
  Ba  Ba9  1  0.512  0.864  0.130  1.0
  Ba  Ba10  1  0.012  0.364  0.370  1.0
  Ba  Ba11  1  0.636  0.988  0.630  1.0
  Al  Al12  1  0.083  0.917  0.000  1.0
  Al  Al13  1  0.583  0.417  0.500  1.0
  Al  Al14  1  0.917  0.083  0.000  1.0
  Al  Al15  1  0.417  0.583  0.500  1.0
  As  As16  1  0.799  0.799  0.095  1.0
  As  As17  1  0.201  0.201  0.905  1.0
  As  As18  1  0.701  0.701  0.595  1.0
  As  As19  1  0.299  0.299  0.405  1.0
  As  As20  1  0.034  0.347  0.117  1.0
  As  As21  1  0.653  0.966  0.883  1.0
  As  As22  1  0.153  0.466  0.617  1.0
  As  As23  1  0.534  0.847  0.383  1.0
  As  As24  1  0.966  0.653  0.883  1.0
  As  As25  1  0.347  0.034  0.117  1.0
  As  As26  1  0.847  0.534  0.383  1.0
  As  As27  1  0.466  0.153  0.617  1.0
[/CIF]
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