The material described by K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to six equivalent O(1) and three equivalent Br(1) atoms. Mo(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MoO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), three equivalent K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Mo(1) atoms. Br(1) is bonded to two equivalent K(1) and three equivalent K(2) atoms to form corner-sharing BrK5 trigonal bipyramids. is represented by the CIF card [CIF]
data_K3Mo2BrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   15.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   522.871
_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
  K  K0  1  0.667  0.333  0.459  1.0
  K  K1  1  0.333  0.667  0.541  1.0
  K  K2  1  0.333  0.667  0.959  1.0
  K  K3  1  0.667  0.333  0.750  1.0
  K  K4  1  0.667  0.333  0.041  1.0
  K  K5  1  0.333  0.667  0.250  1.0
  Mo  Mo6  1  0.000  0.000  0.370  1.0
  Mo  Mo7  1  0.000  0.000  0.130  1.0
  Mo  Mo8  1  0.000  0.000  0.630  1.0
  Mo  Mo9  1  0.000  0.000  0.870  1.0
  Br  Br10  1  0.667  0.333  0.250  1.0
  Br  Br11  1  0.333  0.667  0.750  1.0
  O  O12  1  0.844  0.156  0.592  1.0
  O  O13  1  0.156  0.844  0.408  1.0
  O  O14  1  0.844  0.689  0.908  1.0
  O  O15  1  0.156  0.311  0.408  1.0
  O  O16  1  0.156  0.844  0.092  1.0
  O  O17  1  0.311  0.156  0.592  1.0
  O  O18  1  0.689  0.844  0.408  1.0
  O  O19  1  0.311  0.156  0.908  1.0
  O  O20  1  0.689  0.844  0.092  1.0
  O  O21  1  0.000  0.000  0.750  1.0
  O  O22  1  0.156  0.311  0.092  1.0
  O  O23  1  0.844  0.689  0.592  1.0
  O  O24  1  0.000  0.000  0.250  1.0
  O  O25  1  0.844  0.156  0.908  1.0
[/CIF]
.
The material described by K3Mo2O7Br crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to nine equivalent O(1) and one Br(1) atom. In the second K site, K(2) is bonded in a 9-coordinate geometry to six equivalent O(1) and three equivalent Br(1) atoms. Mo(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing MoO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one K(2), three equivalent K(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Mo(1) atoms. Br(1) is bonded to two equivalent K(1) and three equivalent K(2) atoms to form corner-sharing BrK5 trigonal bipyramids. is represented by the CIF card [CIF]
data_K3Mo2BrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.156
_cell_length_c   15.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   522.871
_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
  K  K0  1  0.667  0.333  0.459  1.0
  K  K1  1  0.333  0.667  0.541  1.0
  K  K2  1  0.333  0.667  0.959  1.0
  K  K3  1  0.667  0.333  0.750  1.0
  K  K4  1  0.667  0.333  0.041  1.0
  K  K5  1  0.333  0.667  0.250  1.0
  Mo  Mo6  1  0.000  0.000  0.370  1.0
  Mo  Mo7  1  0.000  0.000  0.130  1.0
  Mo  Mo8  1  0.000  0.000  0.630  1.0
  Mo  Mo9  1  0.000  0.000  0.870  1.0
  Br  Br10  1  0.667  0.333  0.250  1.0
  Br  Br11  1  0.333  0.667  0.750  1.0
  O  O12  1  0.844  0.156  0.592  1.0
  O  O13  1  0.156  0.844  0.408  1.0
  O  O14  1  0.844  0.689  0.908  1.0
  O  O15  1  0.156  0.311  0.408  1.0
  O  O16  1  0.156  0.844  0.092  1.0
  O  O17  1  0.311  0.156  0.592  1.0
  O  O18  1  0.689  0.844  0.408  1.0
  O  O19  1  0.311  0.156  0.908  1.0
  O  O20  1  0.689  0.844  0.092  1.0
  O  O21  1  0.000  0.000  0.750  1.0
  O  O22  1  0.156  0.311  0.092  1.0
  O  O23  1  0.844  0.689  0.592  1.0
  O  O24  1  0.000  0.000  0.250  1.0
  O  O25  1  0.844  0.156  0.908  1.0
[/CIF]
.