The crystal structure described by Sr6MgMo3O14 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. In the fifth Sr site, Sr(5) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. In the sixth Sr site, Sr(6) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Mg(1) is bonded to one O(4), one O(7), and four equivalent O(1) atoms to form MgO6 octahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(8), and four equivalent O(1) atoms to form MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mo site, Mo(2) is bonded to one O(6), one O(8), and four equivalent O(2) atoms to form MoO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Mo site, Mo(3) is bonded to one O(5), one O(7), and four equivalent O(2) atoms to form MoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Mg(1), and one Mo(3) atom to form distorted OSr4MgMo octahedra that share  a cornercorner with one O(4)Sr5Mg octahedra,  a cornercorner with one O(5)Sr5Mo octahedra, corners with four equivalent O(7)Sr4MgMo octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with four equivalent O(8)Sr4Mo2 octahedra, faces with four equivalent O(1)Sr4MgMo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(8) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom to form distorted OSr4Mo2 octahedra that share  a cornercorner with one O(3)Sr5Mo octahedra,  a cornercorner with one O(6)Sr5Mo octahedra, corners with four equivalent O(8)Sr4Mo2 octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with four equivalent O(7)Sr4MgMo octahedra, faces with four equivalent O(1)Sr4MgMo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(5), one Sr(6), one Mg(1), and one Mo(1) atom to form distorted OSr4MgMo octahedra that share  a cornercorner with one O(5)Sr5Mo octahedra,  a cornercorner with one O(6)Sr5Mo octahedra, corners with two equivalent O(1)Sr4MgMo octahedra, corners with two equivalent O(7)Sr4MgMo octahedra, corners with two equivalent O(8)Sr4Mo2 octahedra, corners with two equivalent O(4)Sr5Mg octahedra, corners with two equivalent O(3)Sr5Mo octahedra, corners with six equivalent O(2)Sr4Mo2 octahedra,  an edgeedge with one O(2)Sr4Mo2 octahedra, edges with two equivalent O(1)Sr4MgMo octahedra,  a faceface with one O(7)Sr4MgMo octahedra,  a faceface with one O(8)Sr4Mo2 octahedra,  a faceface with one O(4)Sr5Mg octahedra,  a faceface with one O(3)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mo(2), and one Mo(3) atom to form distorted OSr4Mo2 octahedra that share  a cornercorner with one O(4)Sr5Mg octahedra,  a cornercorner with one O(3)Sr5Mo octahedra, corners with two equivalent O(7)Sr4MgMo octahedra, corners with two equivalent O(2)Sr4Mo2 octahedra, corners with two equivalent O(8)Sr4Mo2 octahedra, corners with two equivalent O(5)Sr5Mo octahedra, corners with two equivalent O(6)Sr5Mo octahedra, corners with six equivalent O(1)Sr4MgMo octahedra,  an edgeedge with one O(1)Sr4MgMo octahedra, edges with two equivalent O(2)Sr4Mo2 octahedra,  a faceface with one O(7)Sr4MgMo octahedra,  a faceface with one O(8)Sr4Mo2 octahedra,  a faceface with one O(5)Sr5Mo octahedra,  a faceface with one O(6)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth O site, O(3) is bonded to one Sr(3), two equivalent Sr(5), two equivalent Sr(6), and one Mo(1) atom to form distorted OSr5Mo octahedra that share  a cornercorner with one O(8)Sr4Mo2 octahedra, corners with four equivalent O(2)Sr4Mo2 octahedra, corners with four equivalent O(3)Sr5Mo octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, edges with two equivalent O(5)Sr5Mo octahedra, edges with two equivalent O(6)Sr5Mo octahedra, edges with four equivalent O(4)Sr5Mg octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the sixth O site, O(4) is bonded to one Sr(4), two equivalent Sr(5), two equivalent Sr(6), and one Mg(1) atom to form distorted OSr5Mg octahedra that share  a cornercorner with one O(7)Sr4MgMo octahedra, corners with four equivalent O(2)Sr4Mo2 octahedra, corners with four equivalent O(4)Sr5Mg octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, edges with two equivalent O(5)Sr5Mo octahedra, edges with two equivalent O(6)Sr5Mo octahedra, edges with four equivalent O(3)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the seventh O site, O(5) is bonded to one Sr(5), two equivalent Sr(3), two equivalent Sr(4), and one Mo(3) atom to form OSr5Mo octahedra that share  a cornercorner with one O(7)Sr4MgMo octahedra, corners with four equivalent O(1)Sr4MgMo octahedra, corners with four equivalent O(5)Sr5Mo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with two equivalent O(4)Sr5Mg octahedra, edges with two equivalent O(3)Sr5Mo octahedra, edges with four equivalent O(6)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the eighth O site, O(6) is bonded to one Sr(6), two equivalent Sr(3), two equivalent Sr(4), and one Mo(2) atom to form distorted OSr5Mo octahedra that share  a cornercorner with one O(8)Sr4Mo2 octahedra, corners with four equivalent O(1)Sr4MgMo octahedra, corners with four equivalent O(6)Sr5Mo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with two equivalent O(4)Sr5Mg octahedra, edges with two equivalent O(3)Sr5Mo octahedra, edges with four equivalent O(5)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr6MgMo3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.842
_cell_length_b   10.842
_cell_length_c   5.675
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.380
_symmetry_Int_Tables_number   1
_cell_volume   339.782
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.498  0.502  0.000  1.0
  Sr  Sr1  1  0.998  0.002  0.500  1.0
  Sr  Sr2  1  0.686  0.314  0.000  1.0
  Sr  Sr3  1  0.189  0.811  0.500  1.0
  Sr  Sr4  1  0.814  0.186  0.500  1.0
  Sr  Sr5  1  0.315  0.685  0.000  1.0
  Mg  Mg6  1  0.401  0.599  0.500  1.0
  Mo  Mo7  1  0.902  0.098  0.000  1.0
  Mo  Mo8  1  0.100  0.900  0.000  1.0
  Mo  Mo9  1  0.597  0.403  0.500  1.0
  O  O10  1  0.664  0.859  0.761  1.0
  O  O11  1  0.141  0.336  0.239  1.0
  O  O12  1  0.141  0.336  0.761  1.0
  O  O13  1  0.664  0.859  0.239  1.0
  O  O14  1  0.842  0.648  0.753  1.0
  O  O15  1  0.352  0.158  0.247  1.0
  O  O16  1  0.352  0.158  0.753  1.0
  O  O17  1  0.842  0.648  0.247  1.0
  O  O18  1  0.807  0.193  0.000  1.0
  O  O19  1  0.302  0.698  0.500  1.0
  O  O20  1  0.700  0.300  0.500  1.0
  O  O21  1  0.197  0.803  0.000  1.0
  O  O22  1  0.498  0.502  0.500  1.0
  O  O23  1  0.998  0.002  0.000  1.0
[/CIF]
.
The crystal structure described by Sr6MgMo3O14 crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(7), two equivalent O(8), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Mg(1)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, and faces with two equivalent Mo(3)O6 octahedra. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. In the fifth Sr site, Sr(5) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. In the sixth Sr site, Sr(6) is bonded in a 9-coordinate geometry to one O(6), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Mg(1) is bonded to one O(4), one O(7), and four equivalent O(1) atoms to form MgO6 octahedra that share  a cornercorner with one Mo(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3), one O(8), and four equivalent O(1) atoms to form MoO6 octahedra that share  a cornercorner with one Mo(2)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mo site, Mo(2) is bonded to one O(6), one O(8), and four equivalent O(2) atoms to form MoO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with four equivalent Mo(3)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third Mo site, Mo(3) is bonded to one O(5), one O(7), and four equivalent O(2) atoms to form MoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, and faces with two equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are eight inequivalent O sites. In the first O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Mg(1), and one Mo(3) atom to form distorted OSr4MgMo octahedra that share  a cornercorner with one O(4)Sr5Mg octahedra,  a cornercorner with one O(5)Sr5Mo octahedra, corners with four equivalent O(7)Sr4MgMo octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with four equivalent O(8)Sr4Mo2 octahedra, faces with four equivalent O(1)Sr4MgMo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the second O site, O(8) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom to form distorted OSr4Mo2 octahedra that share  a cornercorner with one O(3)Sr5Mo octahedra,  a cornercorner with one O(6)Sr5Mo octahedra, corners with four equivalent O(8)Sr4Mo2 octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with four equivalent O(7)Sr4MgMo octahedra, faces with four equivalent O(1)Sr4MgMo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(1) is bonded to one Sr(1), one Sr(2), one Sr(5), one Sr(6), one Mg(1), and one Mo(1) atom to form distorted OSr4MgMo octahedra that share  a cornercorner with one O(5)Sr5Mo octahedra,  a cornercorner with one O(6)Sr5Mo octahedra, corners with two equivalent O(1)Sr4MgMo octahedra, corners with two equivalent O(7)Sr4MgMo octahedra, corners with two equivalent O(8)Sr4Mo2 octahedra, corners with two equivalent O(4)Sr5Mg octahedra, corners with two equivalent O(3)Sr5Mo octahedra, corners with six equivalent O(2)Sr4Mo2 octahedra,  an edgeedge with one O(2)Sr4Mo2 octahedra, edges with two equivalent O(1)Sr4MgMo octahedra,  a faceface with one O(7)Sr4MgMo octahedra,  a faceface with one O(8)Sr4Mo2 octahedra,  a faceface with one O(4)Sr5Mg octahedra,  a faceface with one O(3)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(2) is bonded to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Mo(2), and one Mo(3) atom to form distorted OSr4Mo2 octahedra that share  a cornercorner with one O(4)Sr5Mg octahedra,  a cornercorner with one O(3)Sr5Mo octahedra, corners with two equivalent O(7)Sr4MgMo octahedra, corners with two equivalent O(2)Sr4Mo2 octahedra, corners with two equivalent O(8)Sr4Mo2 octahedra, corners with two equivalent O(5)Sr5Mo octahedra, corners with two equivalent O(6)Sr5Mo octahedra, corners with six equivalent O(1)Sr4MgMo octahedra,  an edgeedge with one O(1)Sr4MgMo octahedra, edges with two equivalent O(2)Sr4Mo2 octahedra,  a faceface with one O(7)Sr4MgMo octahedra,  a faceface with one O(8)Sr4Mo2 octahedra,  a faceface with one O(5)Sr5Mo octahedra,  a faceface with one O(6)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fifth O site, O(3) is bonded to one Sr(3), two equivalent Sr(5), two equivalent Sr(6), and one Mo(1) atom to form distorted OSr5Mo octahedra that share  a cornercorner with one O(8)Sr4Mo2 octahedra, corners with four equivalent O(2)Sr4Mo2 octahedra, corners with four equivalent O(3)Sr5Mo octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, edges with two equivalent O(5)Sr5Mo octahedra, edges with two equivalent O(6)Sr5Mo octahedra, edges with four equivalent O(4)Sr5Mg octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the sixth O site, O(4) is bonded to one Sr(4), two equivalent Sr(5), two equivalent Sr(6), and one Mg(1) atom to form distorted OSr5Mg octahedra that share  a cornercorner with one O(7)Sr4MgMo octahedra, corners with four equivalent O(2)Sr4Mo2 octahedra, corners with four equivalent O(4)Sr5Mg octahedra, corners with eight equivalent O(1)Sr4MgMo octahedra, edges with two equivalent O(5)Sr5Mo octahedra, edges with two equivalent O(6)Sr5Mo octahedra, edges with four equivalent O(3)Sr5Mo octahedra, and faces with four equivalent O(1)Sr4MgMo octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the seventh O site, O(5) is bonded to one Sr(5), two equivalent Sr(3), two equivalent Sr(4), and one Mo(3) atom to form OSr5Mo octahedra that share  a cornercorner with one O(7)Sr4MgMo octahedra, corners with four equivalent O(1)Sr4MgMo octahedra, corners with four equivalent O(5)Sr5Mo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with two equivalent O(4)Sr5Mg octahedra, edges with two equivalent O(3)Sr5Mo octahedra, edges with four equivalent O(6)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the eighth O site, O(6) is bonded to one Sr(6), two equivalent Sr(3), two equivalent Sr(4), and one Mo(2) atom to form distorted OSr5Mo octahedra that share  a cornercorner with one O(8)Sr4Mo2 octahedra, corners with four equivalent O(1)Sr4MgMo octahedra, corners with four equivalent O(6)Sr5Mo octahedra, corners with eight equivalent O(2)Sr4Mo2 octahedra, edges with two equivalent O(4)Sr5Mg octahedra, edges with two equivalent O(3)Sr5Mo octahedra, edges with four equivalent O(5)Sr5Mo octahedra, and faces with four equivalent O(2)Sr4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr6MgMo3O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.842
_cell_length_b   10.842
_cell_length_c   5.675
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.380
_symmetry_Int_Tables_number   1
_cell_volume   339.782
_cell_formula_units_Z   1
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
  Sr  Sr0  1  0.498  0.502  0.000  1.0
  Sr  Sr1  1  0.998  0.002  0.500  1.0
  Sr  Sr2  1  0.686  0.314  0.000  1.0
  Sr  Sr3  1  0.189  0.811  0.500  1.0
  Sr  Sr4  1  0.814  0.186  0.500  1.0
  Sr  Sr5  1  0.315  0.685  0.000  1.0
  Mg  Mg6  1  0.401  0.599  0.500  1.0
  Mo  Mo7  1  0.902  0.098  0.000  1.0
  Mo  Mo8  1  0.100  0.900  0.000  1.0
  Mo  Mo9  1  0.597  0.403  0.500  1.0
  O  O10  1  0.664  0.859  0.761  1.0
  O  O11  1  0.141  0.336  0.239  1.0
  O  O12  1  0.141  0.336  0.761  1.0
  O  O13  1  0.664  0.859  0.239  1.0
  O  O14  1  0.842  0.648  0.753  1.0
  O  O15  1  0.352  0.158  0.247  1.0
  O  O16  1  0.352  0.158  0.753  1.0
  O  O17  1  0.842  0.648  0.247  1.0
  O  O18  1  0.807  0.193  0.000  1.0
  O  O19  1  0.302  0.698  0.500  1.0
  O  O20  1  0.700  0.300  0.500  1.0
  O  O21  1  0.197  0.803  0.000  1.0
  O  O22  1  0.498  0.502  0.500  1.0
  O  O23  1  0.998  0.002  0.000  1.0
[/CIF]
.