The compound described by BaMoSeO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Mo(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mo(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_BaMoSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.351
_cell_length_b   6.375
_cell_length_c   8.565
_cell_angle_alpha   85.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.196
_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  0.309  0.265  0.012  1.0
  Ba  Ba1  1  0.191  0.265  0.512  1.0
  Ba  Ba2  1  0.809  0.735  0.488  1.0
  Ba  Ba3  1  0.691  0.735  0.988  1.0
  Mo  Mo4  1  0.079  0.773  0.770  1.0
  Mo  Mo5  1  0.921  0.227  0.230  1.0
  Mo  Mo6  1  0.579  0.227  0.730  1.0
  Mo  Mo7  1  0.421  0.773  0.270  1.0
  Se  Se8  1  0.102  0.708  0.177  1.0
  Se  Se9  1  0.602  0.292  0.323  1.0
  Se  Se10  1  0.898  0.292  0.823  1.0
  Se  Se11  1  0.398  0.708  0.677  1.0
  O  O12  1  0.412  0.819  0.061  1.0
  O  O13  1  0.153  0.009  0.826  1.0
  O  O14  1  0.614  0.392  0.503  1.0
  O  O15  1  0.886  0.392  0.003  1.0
  O  O16  1  0.089  0.185  0.196  1.0
  O  O17  1  0.982  0.559  0.275  1.0
  O  O18  1  0.588  0.181  0.939  1.0
  O  O19  1  0.589  0.815  0.304  1.0
  O  O20  1  0.739  0.416  0.240  1.0
  O  O21  1  0.653  0.991  0.674  1.0
  O  O22  1  0.261  0.584  0.760  1.0
  O  O23  1  0.761  0.416  0.740  1.0
  O  O24  1  0.386  0.608  0.497  1.0
  O  O25  1  0.347  0.009  0.326  1.0
  O  O26  1  0.239  0.584  0.260  1.0
  O  O27  1  0.911  0.815  0.804  1.0
  O  O28  1  0.114  0.608  0.997  1.0
  O  O29  1  0.482  0.441  0.225  1.0
  O  O30  1  0.088  0.819  0.561  1.0
  O  O31  1  0.518  0.559  0.775  1.0
  O  O32  1  0.411  0.185  0.696  1.0
  O  O33  1  0.912  0.181  0.439  1.0
  O  O34  1  0.018  0.441  0.725  1.0
  O  O35  1  0.847  0.991  0.174  1.0
[/CIF]
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The compound described by BaMoSeO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Se(1) is bonded in a trigonal non-coplanar geometry to one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Mo(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Mo(1), and one Se(1) atom. is represented by the CIF file [CIF]
data_BaMoSeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.351
_cell_length_b   6.375
_cell_length_c   8.565
_cell_angle_alpha   85.179
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   563.196
_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  0.309  0.265  0.012  1.0
  Ba  Ba1  1  0.191  0.265  0.512  1.0
  Ba  Ba2  1  0.809  0.735  0.488  1.0
  Ba  Ba3  1  0.691  0.735  0.988  1.0
  Mo  Mo4  1  0.079  0.773  0.770  1.0
  Mo  Mo5  1  0.921  0.227  0.230  1.0
  Mo  Mo6  1  0.579  0.227  0.730  1.0
  Mo  Mo7  1  0.421  0.773  0.270  1.0
  Se  Se8  1  0.102  0.708  0.177  1.0
  Se  Se9  1  0.602  0.292  0.323  1.0
  Se  Se10  1  0.898  0.292  0.823  1.0
  Se  Se11  1  0.398  0.708  0.677  1.0
  O  O12  1  0.412  0.819  0.061  1.0
  O  O13  1  0.153  0.009  0.826  1.0
  O  O14  1  0.614  0.392  0.503  1.0
  O  O15  1  0.886  0.392  0.003  1.0
  O  O16  1  0.089  0.185  0.196  1.0
  O  O17  1  0.982  0.559  0.275  1.0
  O  O18  1  0.588  0.181  0.939  1.0
  O  O19  1  0.589  0.815  0.304  1.0
  O  O20  1  0.739  0.416  0.240  1.0
  O  O21  1  0.653  0.991  0.674  1.0
  O  O22  1  0.261  0.584  0.760  1.0
  O  O23  1  0.761  0.416  0.740  1.0
  O  O24  1  0.386  0.608  0.497  1.0
  O  O25  1  0.347  0.009  0.326  1.0
  O  O26  1  0.239  0.584  0.260  1.0
  O  O27  1  0.911  0.815  0.804  1.0
  O  O28  1  0.114  0.608  0.997  1.0
  O  O29  1  0.482  0.441  0.225  1.0
  O  O30  1  0.088  0.819  0.561  1.0
  O  O31  1  0.518  0.559  0.775  1.0
  O  O32  1  0.411  0.185  0.696  1.0
  O  O33  1  0.912  0.181  0.439  1.0
  O  O34  1  0.018  0.441  0.725  1.0
  O  O35  1  0.847  0.991  0.174  1.0
[/CIF]
.