The material described by Ba3Bi(OCl)3 is Esseneite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. Bi(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ba(2), two equivalent Ba(1), and one Bi(1) atom to form OBa3Bi tetrahedra that share  a cornercorner with one Cl(2)Ba6 octahedra, corners with four equivalent O(1)Ba3Bi tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra, edges with two equivalent O(1)Ba3Bi tetrahedra, and  a faceface with one Cl(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one Bi(1) atom to form OBa3Bi tetrahedra that share corners with four equivalent Cl(2)Ba6 octahedra, corners with two equivalent O(2)Ba3Bi tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra,  an edgeedge with one O(2)Ba3Bi tetrahedra, and edges with two equivalent O(1)Ba3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 25-56°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form ClBa6 octahedra that share  a cornercorner with one O(2)Ba3Bi tetrahedra, corners with eight equivalent O(1)Ba3Bi tetrahedra,  an edgeedge with one O(2)Ba3Bi tetrahedra, edges with two equivalent O(1)Ba3Bi tetrahedra, faces with two equivalent Cl(2)Ba6 octahedra, and  a faceface with one O(2)Ba3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Bi(ClO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   12.130
_cell_length_c   12.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1058.208
_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  0.170  0.067  0.887  1.0
  Ba  Ba1  1  0.650  0.250  0.970  1.0
  Ba  Ba2  1  0.670  0.067  0.613  1.0
  Ba  Ba3  1  0.170  0.433  0.887  1.0
  Ba  Ba4  1  0.330  0.933  0.387  1.0
  Ba  Ba5  1  0.350  0.750  0.030  1.0
  Ba  Ba6  1  0.830  0.567  0.113  1.0
  Ba  Ba7  1  0.330  0.567  0.387  1.0
  Ba  Ba8  1  0.830  0.933  0.113  1.0
  Ba  Ba9  1  0.150  0.250  0.530  1.0
  Ba  Ba10  1  0.670  0.433  0.613  1.0
  Ba  Ba11  1  0.850  0.750  0.470  1.0
  Bi  Bi12  1  0.098  0.250  0.123  1.0
  Bi  Bi13  1  0.598  0.250  0.377  1.0
  Bi  Bi14  1  0.902  0.750  0.877  1.0
  Bi  Bi15  1  0.402  0.750  0.623  1.0
  Cl  Cl16  1  0.889  0.005  0.364  1.0
  Cl  Cl17  1  0.084  0.750  0.234  1.0
  Cl  Cl18  1  0.111  0.505  0.636  1.0
  Cl  Cl19  1  0.584  0.750  0.266  1.0
  Cl  Cl20  1  0.611  0.995  0.864  1.0
  Cl  Cl21  1  0.916  0.250  0.766  1.0
  Cl  Cl22  1  0.389  0.005  0.136  1.0
  Cl  Cl23  1  0.389  0.495  0.136  1.0
  Cl  Cl24  1  0.611  0.505  0.864  1.0
  Cl  Cl25  1  0.889  0.495  0.364  1.0
  Cl  Cl26  1  0.416  0.250  0.734  1.0
  Cl  Cl27  1  0.111  0.995  0.636  1.0
  O  O28  1  0.070  0.872  0.949  1.0
  O  O29  1  0.430  0.372  0.449  1.0
  O  O30  1  0.930  0.128  0.051  1.0
  O  O31  1  0.570  0.628  0.551  1.0
  O  O32  1  0.715  0.750  0.007  1.0
  O  O33  1  0.285  0.250  0.993  1.0
  O  O34  1  0.785  0.250  0.507  1.0
  O  O35  1  0.930  0.372  0.051  1.0
  O  O36  1  0.570  0.872  0.551  1.0
  O  O37  1  0.430  0.128  0.449  1.0
  O  O38  1  0.215  0.750  0.493  1.0
  O  O39  1  0.070  0.628  0.949  1.0
[/CIF]
.
The material described by Ba3Bi(OCl)3 is Esseneite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(2), and three equivalent Cl(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), two equivalent O(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. Bi(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to one Ba(2), two equivalent Ba(1), and one Bi(1) atom to form OBa3Bi tetrahedra that share  a cornercorner with one Cl(2)Ba6 octahedra, corners with four equivalent O(1)Ba3Bi tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra, edges with two equivalent O(1)Ba3Bi tetrahedra, and  a faceface with one Cl(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second O site, O(1) is bonded to one Ba(2), two equivalent Ba(1), and one Bi(1) atom to form OBa3Bi tetrahedra that share corners with four equivalent Cl(2)Ba6 octahedra, corners with two equivalent O(2)Ba3Bi tetrahedra,  an edgeedge with one Cl(2)Ba6 octahedra,  an edgeedge with one O(2)Ba3Bi tetrahedra, and edges with two equivalent O(1)Ba3Bi tetrahedra. The corner-sharing octahedral tilt angles range from 25-56°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Ba(2) and three equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Ba(2) and four equivalent Ba(1) atoms to form ClBa6 octahedra that share  a cornercorner with one O(2)Ba3Bi tetrahedra, corners with eight equivalent O(1)Ba3Bi tetrahedra,  an edgeedge with one O(2)Ba3Bi tetrahedra, edges with two equivalent O(1)Ba3Bi tetrahedra, faces with two equivalent Cl(2)Ba6 octahedra, and  a faceface with one O(2)Ba3Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Bi(ClO)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   12.130
_cell_length_c   12.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1058.208
_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  0.170  0.067  0.887  1.0
  Ba  Ba1  1  0.650  0.250  0.970  1.0
  Ba  Ba2  1  0.670  0.067  0.613  1.0
  Ba  Ba3  1  0.170  0.433  0.887  1.0
  Ba  Ba4  1  0.330  0.933  0.387  1.0
  Ba  Ba5  1  0.350  0.750  0.030  1.0
  Ba  Ba6  1  0.830  0.567  0.113  1.0
  Ba  Ba7  1  0.330  0.567  0.387  1.0
  Ba  Ba8  1  0.830  0.933  0.113  1.0
  Ba  Ba9  1  0.150  0.250  0.530  1.0
  Ba  Ba10  1  0.670  0.433  0.613  1.0
  Ba  Ba11  1  0.850  0.750  0.470  1.0
  Bi  Bi12  1  0.098  0.250  0.123  1.0
  Bi  Bi13  1  0.598  0.250  0.377  1.0
  Bi  Bi14  1  0.902  0.750  0.877  1.0
  Bi  Bi15  1  0.402  0.750  0.623  1.0
  Cl  Cl16  1  0.889  0.005  0.364  1.0
  Cl  Cl17  1  0.084  0.750  0.234  1.0
  Cl  Cl18  1  0.111  0.505  0.636  1.0
  Cl  Cl19  1  0.584  0.750  0.266  1.0
  Cl  Cl20  1  0.611  0.995  0.864  1.0
  Cl  Cl21  1  0.916  0.250  0.766  1.0
  Cl  Cl22  1  0.389  0.005  0.136  1.0
  Cl  Cl23  1  0.389  0.495  0.136  1.0
  Cl  Cl24  1  0.611  0.505  0.864  1.0
  Cl  Cl25  1  0.889  0.495  0.364  1.0
  Cl  Cl26  1  0.416  0.250  0.734  1.0
  Cl  Cl27  1  0.111  0.995  0.636  1.0
  O  O28  1  0.070  0.872  0.949  1.0
  O  O29  1  0.430  0.372  0.449  1.0
  O  O30  1  0.930  0.128  0.051  1.0
  O  O31  1  0.570  0.628  0.551  1.0
  O  O32  1  0.715  0.750  0.007  1.0
  O  O33  1  0.285  0.250  0.993  1.0
  O  O34  1  0.785  0.250  0.507  1.0
  O  O35  1  0.930  0.372  0.051  1.0
  O  O36  1  0.570  0.872  0.551  1.0
  O  O37  1  0.430  0.128  0.449  1.0
  O  O38  1  0.215  0.750  0.493  1.0
  O  O39  1  0.070  0.628  0.949  1.0
[/CIF]
.