The crystal structure described by CsNbO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Nb(2) atom. In the fifth O site, O(3) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_CsNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.046
_cell_length_b   5.170
_cell_length_c   9.291
_cell_angle_alpha   86.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.576
_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
  Cs  Cs0  1  0.393  0.116  0.012  1.0
  Cs  Cs1  1  0.893  0.884  0.488  1.0
  Cs  Cs2  1  0.607  0.884  0.988  1.0
  Cs  Cs3  1  0.107  0.116  0.512  1.0
  Cs  Cs4  1  0.242  0.597  0.794  1.0
  Cs  Cs5  1  0.742  0.403  0.706  1.0
  Cs  Cs6  1  0.758  0.403  0.206  1.0
  Cs  Cs7  1  0.258  0.597  0.294  1.0
  Nb  Nb8  1  0.502  0.528  0.686  1.0
  Nb  Nb9  1  0.002  0.472  0.814  1.0
  Nb  Nb10  1  0.498  0.472  0.314  1.0
  Nb  Nb11  1  0.998  0.528  0.186  1.0
  Nb  Nb12  1  0.395  0.039  0.554  1.0
  Nb  Nb13  1  0.895  0.961  0.946  1.0
  Nb  Nb14  1  0.605  0.961  0.446  1.0
  Nb  Nb15  1  0.105  0.039  0.054  1.0
  O  O16  1  0.399  0.251  0.369  1.0
  O  O17  1  0.899  0.749  0.131  1.0
  O  O18  1  0.601  0.749  0.631  1.0
  O  O19  1  0.101  0.251  0.869  1.0
  O  O20  1  0.287  0.938  0.545  1.0
  O  O21  1  0.787  0.062  0.955  1.0
  O  O22  1  0.713  0.062  0.455  1.0
  O  O23  1  0.213  0.938  0.045  1.0
  O  O24  1  0.435  0.823  0.736  1.0
  O  O25  1  0.935  0.177  0.764  1.0
  O  O26  1  0.565  0.177  0.264  1.0
  O  O27  1  0.065  0.823  0.236  1.0
  O  O28  1  0.465  0.749  0.460  1.0
  O  O29  1  0.965  0.251  0.040  1.0
  O  O30  1  0.535  0.251  0.540  1.0
  O  O31  1  0.035  0.749  0.960  1.0
  O  O32  1  0.109  0.329  0.176  1.0
  O  O33  1  0.609  0.671  0.324  1.0
  O  O34  1  0.891  0.671  0.824  1.0
  O  O35  1  0.391  0.329  0.676  1.0
  O  O36  1  0.954  0.391  0.352  1.0
  O  O37  1  0.454  0.609  0.148  1.0
  O  O38  1  0.046  0.609  0.648  1.0
  O  O39  1  0.546  0.391  0.852  1.0
[/CIF]
.
The crystal structure described by CsNbO3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(5), two equivalent O(3), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(1), and one Nb(1) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), one Nb(1), and one Nb(2) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Nb(2) atom. In the fifth O site, O(3) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), one Nb(1), and one Nb(2) atom. In the sixth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_CsNbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.046
_cell_length_b   5.170
_cell_length_c   9.291
_cell_angle_alpha   86.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.576
_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
  Cs  Cs0  1  0.393  0.116  0.012  1.0
  Cs  Cs1  1  0.893  0.884  0.488  1.0
  Cs  Cs2  1  0.607  0.884  0.988  1.0
  Cs  Cs3  1  0.107  0.116  0.512  1.0
  Cs  Cs4  1  0.242  0.597  0.794  1.0
  Cs  Cs5  1  0.742  0.403  0.706  1.0
  Cs  Cs6  1  0.758  0.403  0.206  1.0
  Cs  Cs7  1  0.258  0.597  0.294  1.0
  Nb  Nb8  1  0.502  0.528  0.686  1.0
  Nb  Nb9  1  0.002  0.472  0.814  1.0
  Nb  Nb10  1  0.498  0.472  0.314  1.0
  Nb  Nb11  1  0.998  0.528  0.186  1.0
  Nb  Nb12  1  0.395  0.039  0.554  1.0
  Nb  Nb13  1  0.895  0.961  0.946  1.0
  Nb  Nb14  1  0.605  0.961  0.446  1.0
  Nb  Nb15  1  0.105  0.039  0.054  1.0
  O  O16  1  0.399  0.251  0.369  1.0
  O  O17  1  0.899  0.749  0.131  1.0
  O  O18  1  0.601  0.749  0.631  1.0
  O  O19  1  0.101  0.251  0.869  1.0
  O  O20  1  0.287  0.938  0.545  1.0
  O  O21  1  0.787  0.062  0.955  1.0
  O  O22  1  0.713  0.062  0.455  1.0
  O  O23  1  0.213  0.938  0.045  1.0
  O  O24  1  0.435  0.823  0.736  1.0
  O  O25  1  0.935  0.177  0.764  1.0
  O  O26  1  0.565  0.177  0.264  1.0
  O  O27  1  0.065  0.823  0.236  1.0
  O  O28  1  0.465  0.749  0.460  1.0
  O  O29  1  0.965  0.251  0.040  1.0
  O  O30  1  0.535  0.251  0.540  1.0
  O  O31  1  0.035  0.749  0.960  1.0
  O  O32  1  0.109  0.329  0.176  1.0
  O  O33  1  0.609  0.671  0.324  1.0
  O  O34  1  0.891  0.671  0.824  1.0
  O  O35  1  0.391  0.329  0.676  1.0
  O  O36  1  0.954  0.391  0.352  1.0
  O  O37  1  0.454  0.609  0.148  1.0
  O  O38  1  0.046  0.609  0.648  1.0
  O  O39  1  0.546  0.391  0.852  1.0
[/CIF]
.