The structure described by Ba5As3O12Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent Cl(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. Cl(1) is bonded to six equivalent Ba(2) atoms to form face-sharing ClBa6 octahedra. is represented by the CIF card [CIF]
data_Ba5As3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.793
_cell_length_b   10.793
_cell_length_c   7.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   790.221
_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
  Ba  Ba0  1  0.667  0.333  0.501  1.0
  Ba  Ba1  1  0.333  0.667  0.499  1.0
  Ba  Ba2  1  0.005  0.254  0.250  1.0
  Ba  Ba3  1  0.333  0.667  0.001  1.0
  Ba  Ba4  1  0.746  0.751  0.250  1.0
  Ba  Ba5  1  0.249  0.995  0.250  1.0
  Ba  Ba6  1  0.751  0.005  0.750  1.0
  Ba  Ba7  1  0.995  0.746  0.750  1.0
  Ba  Ba8  1  0.667  0.333  0.999  1.0
  Ba  Ba9  1  0.254  0.249  0.750  1.0
  As  As10  1  0.966  0.594  0.250  1.0
  As  As11  1  0.594  0.628  0.750  1.0
  As  As12  1  0.372  0.966  0.750  1.0
  As  As13  1  0.406  0.372  0.250  1.0
  As  As14  1  0.034  0.406  0.750  1.0
  As  As15  1  0.628  0.034  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.644  0.737  0.927  1.0
  O  O19  1  0.333  0.482  0.250  1.0
  O  O20  1  0.356  0.263  0.427  1.0
  O  O21  1  0.408  0.531  0.750  1.0
  O  O22  1  0.093  0.356  0.573  1.0
  O  O23  1  0.667  0.518  0.750  1.0
  O  O24  1  0.851  0.333  0.750  1.0
  O  O25  1  0.123  0.592  0.750  1.0
  O  O26  1  0.592  0.469  0.250  1.0
  O  O27  1  0.737  0.093  0.073  1.0
  O  O28  1  0.093  0.356  0.927  1.0
  O  O29  1  0.877  0.408  0.250  1.0
  O  O30  1  0.469  0.877  0.750  1.0
  O  O31  1  0.907  0.644  0.073  1.0
  O  O32  1  0.907  0.644  0.427  1.0
  O  O33  1  0.482  0.149  0.750  1.0
  O  O34  1  0.356  0.263  0.073  1.0
  O  O35  1  0.737  0.093  0.427  1.0
  O  O36  1  0.149  0.667  0.250  1.0
  O  O37  1  0.263  0.907  0.927  1.0
  O  O38  1  0.518  0.851  0.250  1.0
  O  O39  1  0.263  0.907  0.573  1.0
  O  O40  1  0.644  0.737  0.573  1.0
  O  O41  1  0.531  0.123  0.250  1.0
[/CIF]
.
The structure described by Ba5As3O12Cl crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(2), one O(3), four equivalent O(1), and two equivalent Cl(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. Cl(1) is bonded to six equivalent Ba(2) atoms to form face-sharing ClBa6 octahedra. is represented by the CIF card [CIF]
data_Ba5As3ClO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.793
_cell_length_b   10.793
_cell_length_c   7.832
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   790.221
_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
  Ba  Ba0  1  0.667  0.333  0.501  1.0
  Ba  Ba1  1  0.333  0.667  0.499  1.0
  Ba  Ba2  1  0.005  0.254  0.250  1.0
  Ba  Ba3  1  0.333  0.667  0.001  1.0
  Ba  Ba4  1  0.746  0.751  0.250  1.0
  Ba  Ba5  1  0.249  0.995  0.250  1.0
  Ba  Ba6  1  0.751  0.005  0.750  1.0
  Ba  Ba7  1  0.995  0.746  0.750  1.0
  Ba  Ba8  1  0.667  0.333  0.999  1.0
  Ba  Ba9  1  0.254  0.249  0.750  1.0
  As  As10  1  0.966  0.594  0.250  1.0
  As  As11  1  0.594  0.628  0.750  1.0
  As  As12  1  0.372  0.966  0.750  1.0
  As  As13  1  0.406  0.372  0.250  1.0
  As  As14  1  0.034  0.406  0.750  1.0
  As  As15  1  0.628  0.034  0.250  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.000  0.000  0.500  1.0
  O  O18  1  0.644  0.737  0.927  1.0
  O  O19  1  0.333  0.482  0.250  1.0
  O  O20  1  0.356  0.263  0.427  1.0
  O  O21  1  0.408  0.531  0.750  1.0
  O  O22  1  0.093  0.356  0.573  1.0
  O  O23  1  0.667  0.518  0.750  1.0
  O  O24  1  0.851  0.333  0.750  1.0
  O  O25  1  0.123  0.592  0.750  1.0
  O  O26  1  0.592  0.469  0.250  1.0
  O  O27  1  0.737  0.093  0.073  1.0
  O  O28  1  0.093  0.356  0.927  1.0
  O  O29  1  0.877  0.408  0.250  1.0
  O  O30  1  0.469  0.877  0.750  1.0
  O  O31  1  0.907  0.644  0.073  1.0
  O  O32  1  0.907  0.644  0.427  1.0
  O  O33  1  0.482  0.149  0.750  1.0
  O  O34  1  0.356  0.263  0.073  1.0
  O  O35  1  0.737  0.093  0.427  1.0
  O  O36  1  0.149  0.667  0.250  1.0
  O  O37  1  0.263  0.907  0.927  1.0
  O  O38  1  0.518  0.851  0.250  1.0
  O  O39  1  0.263  0.907  0.573  1.0
  O  O40  1  0.644  0.737  0.573  1.0
  O  O41  1  0.531  0.123  0.250  1.0
[/CIF]
.