The crystal structure described by BaBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Se(4), one Se(5), one Se(6), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(4), and three equivalent Se(5) atoms. In the second Bi site, Bi(2) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(5) atoms to form distorted corner-sharing BiSe5 square pyramids. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Bi(2), and three equivalent Bi(1) atoms. In the second Se site, Se(6) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one Se(1) atom. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Bi(2), and one Se(6) atom. In the fourth Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form distorted SeBa4Bi trigonal bipyramids that share corners with four equivalent Se(3)Ba4Bi square pyramids, corners with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. In the fifth Se site, Se(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(2) atom to form SeBa4Bi square pyramids that share  a cornercorner with one Se(4)Ba2Bi3 trigonal bipyramid, corners with four equivalent Se(2)Ba4Bi trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. In the sixth Se site, Se(4) is bonded to one Ba(1), one Ba(2), one Bi(2), and two equivalent Bi(1) atoms to form SeBa2Bi3 trigonal bipyramids that share  a cornercorner with one Se(3)Ba4Bi square pyramid, corners with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(2)Ba4Bi trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. is represented by the CIF card [CIF]
data_BaBiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.479
_cell_length_b   16.376
_cell_length_c   17.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1254.162
_cell_formula_units_Z   8
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  0.215  0.608  0.410  1.0
  Ba  Ba1  1  0.715  0.892  0.590  1.0
  Ba  Ba2  1  0.785  0.108  0.090  1.0
  Ba  Ba3  1  0.285  0.392  0.910  1.0
  Ba  Ba4  1  0.241  0.464  0.169  1.0
  Ba  Ba5  1  0.741  0.036  0.831  1.0
  Ba  Ba6  1  0.759  0.964  0.331  1.0
  Ba  Ba7  1  0.259  0.536  0.669  1.0
  Bi  Bi8  1  0.760  0.372  0.469  1.0
  Bi  Bi9  1  0.260  0.128  0.531  1.0
  Bi  Bi10  1  0.240  0.872  0.031  1.0
  Bi  Bi11  1  0.740  0.628  0.969  1.0
  Bi  Bi12  1  0.738  0.717  0.203  1.0
  Bi  Bi13  1  0.238  0.783  0.797  1.0
  Bi  Bi14  1  0.262  0.217  0.297  1.0
  Bi  Bi15  1  0.762  0.283  0.703  1.0
  Se  Se16  1  0.851  0.709  0.686  1.0
  Se  Se17  1  0.351  0.791  0.314  1.0
  Se  Se18  1  0.149  0.209  0.814  1.0
  Se  Se19  1  0.649  0.291  0.186  1.0
  Se  Se20  1  0.735  0.525  0.528  1.0
  Se  Se21  1  0.235  0.975  0.472  1.0
  Se  Se22  1  0.265  0.025  0.972  1.0
  Se  Se23  1  0.765  0.475  0.028  1.0
  Se  Se24  1  0.769  0.433  0.772  1.0
  Se  Se25  1  0.269  0.067  0.228  1.0
  Se  Se26  1  0.231  0.933  0.728  1.0
  Se  Se27  1  0.731  0.567  0.272  1.0
  Se  Se28  1  0.275  0.600  0.868  1.0
  Se  Se29  1  0.775  0.900  0.132  1.0
  Se  Se30  1  0.725  0.100  0.632  1.0
  Se  Se31  1  0.225  0.400  0.368  1.0
  Se  Se32  1  0.304  0.678  0.095  1.0
  Se  Se33  1  0.804  0.822  0.905  1.0
  Se  Se34  1  0.696  0.178  0.405  1.0
  Se  Se35  1  0.196  0.322  0.595  1.0
  Se  Se36  1  0.158  0.735  0.569  1.0
  Se  Se37  1  0.658  0.765  0.431  1.0
  Se  Se38  1  0.842  0.235  0.931  1.0
  Se  Se39  1  0.342  0.265  0.069  1.0
[/CIF]
.
The crystal structure described by BaBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Se(1), one Se(4), two equivalent Se(2), two equivalent Se(3), and three equivalent Se(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Se(4), one Se(5), one Se(6), two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one Se(2), two equivalent Se(4), and three equivalent Se(5) atoms. In the second Bi site, Bi(2) is bonded to one Se(1), one Se(3), one Se(4), and two equivalent Se(5) atoms to form distorted corner-sharing BiSe5 square pyramids. There are six inequivalent Se sites. In the first Se site, Se(5) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Bi(2), and three equivalent Bi(1) atoms. In the second Se site, Se(6) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), and one Se(1) atom. In the third Se site, Se(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Bi(2), and one Se(6) atom. In the fourth Se site, Se(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom to form distorted SeBa4Bi trigonal bipyramids that share corners with four equivalent Se(3)Ba4Bi square pyramids, corners with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. In the fifth Se site, Se(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Bi(2) atom to form SeBa4Bi square pyramids that share  a cornercorner with one Se(4)Ba2Bi3 trigonal bipyramid, corners with four equivalent Se(2)Ba4Bi trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, edges with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. In the sixth Se site, Se(4) is bonded to one Ba(1), one Ba(2), one Bi(2), and two equivalent Bi(1) atoms to form SeBa2Bi3 trigonal bipyramids that share  a cornercorner with one Se(3)Ba4Bi square pyramid, corners with two equivalent Se(4)Ba2Bi3 trigonal bipyramids, corners with two equivalent Se(2)Ba4Bi trigonal bipyramids, edges with two equivalent Se(3)Ba4Bi square pyramids, and edges with two equivalent Se(2)Ba4Bi trigonal bipyramids. is represented by the CIF card [CIF]
data_BaBiSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.479
_cell_length_b   16.376
_cell_length_c   17.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1254.162
_cell_formula_units_Z   8
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  0.215  0.608  0.410  1.0
  Ba  Ba1  1  0.715  0.892  0.590  1.0
  Ba  Ba2  1  0.785  0.108  0.090  1.0
  Ba  Ba3  1  0.285  0.392  0.910  1.0
  Ba  Ba4  1  0.241  0.464  0.169  1.0
  Ba  Ba5  1  0.741  0.036  0.831  1.0
  Ba  Ba6  1  0.759  0.964  0.331  1.0
  Ba  Ba7  1  0.259  0.536  0.669  1.0
  Bi  Bi8  1  0.760  0.372  0.469  1.0
  Bi  Bi9  1  0.260  0.128  0.531  1.0
  Bi  Bi10  1  0.240  0.872  0.031  1.0
  Bi  Bi11  1  0.740  0.628  0.969  1.0
  Bi  Bi12  1  0.738  0.717  0.203  1.0
  Bi  Bi13  1  0.238  0.783  0.797  1.0
  Bi  Bi14  1  0.262  0.217  0.297  1.0
  Bi  Bi15  1  0.762  0.283  0.703  1.0
  Se  Se16  1  0.851  0.709  0.686  1.0
  Se  Se17  1  0.351  0.791  0.314  1.0
  Se  Se18  1  0.149  0.209  0.814  1.0
  Se  Se19  1  0.649  0.291  0.186  1.0
  Se  Se20  1  0.735  0.525  0.528  1.0
  Se  Se21  1  0.235  0.975  0.472  1.0
  Se  Se22  1  0.265  0.025  0.972  1.0
  Se  Se23  1  0.765  0.475  0.028  1.0
  Se  Se24  1  0.769  0.433  0.772  1.0
  Se  Se25  1  0.269  0.067  0.228  1.0
  Se  Se26  1  0.231  0.933  0.728  1.0
  Se  Se27  1  0.731  0.567  0.272  1.0
  Se  Se28  1  0.275  0.600  0.868  1.0
  Se  Se29  1  0.775  0.900  0.132  1.0
  Se  Se30  1  0.725  0.100  0.632  1.0
  Se  Se31  1  0.225  0.400  0.368  1.0
  Se  Se32  1  0.304  0.678  0.095  1.0
  Se  Se33  1  0.804  0.822  0.905  1.0
  Se  Se34  1  0.696  0.178  0.405  1.0
  Se  Se35  1  0.196  0.322  0.595  1.0
  Se  Se36  1  0.158  0.735  0.569  1.0
  Se  Se37  1  0.658  0.765  0.431  1.0
  Se  Se38  1  0.842  0.235  0.931  1.0
  Se  Se39  1  0.342  0.265  0.069  1.0
[/CIF]
.