The material structure described by Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(25), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. Mg(1) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(3), and one O(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(12), one O(23), one O(25), and one O(3) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), and one O(7) atom to form distorted MoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-46°. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-57°. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-48°. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-45°. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1), one Mg(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(4), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(4), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one P(3) and one P(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgMo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.904
_cell_length_b   7.968
_cell_length_c   10.395
_cell_angle_alpha   78.420
_cell_angle_beta   79.397
_cell_angle_gamma   88.658
_symmetry_Int_Tables_number   1
_cell_volume   630.316
_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
  Ba  Ba0  1  0.005  0.508  0.052  1.0
  Ba  Ba1  1  0.488  0.986  0.541  1.0
  Mg  Mg2  1  0.827  0.389  0.756  1.0
  Mo  Mo3  1  0.993  0.991  0.488  1.0
  Mo  Mo4  1  0.024  0.013  0.002  1.0
  Mo  Mo5  1  0.466  0.547  0.248  1.0
  Mo  Mo6  1  0.467  0.451  0.769  1.0
  P  P7  1  0.819  0.718  0.315  1.0
  P  P8  1  0.273  0.194  0.195  1.0
  P  P9  1  0.164  0.262  0.663  1.0
  P  P10  1  0.775  0.802  0.807  1.0
  P  P11  1  0.725  0.358  0.462  1.0
  P  P12  1  0.639  0.263  0.058  1.0
  P  P13  1  0.246  0.637  0.532  1.0
  P  P14  1  0.387  0.761  0.946  1.0
  O  O15  1  0.960  0.749  0.193  1.0
  O  O16  1  0.213  0.056  0.319  1.0
  O  O17  1  0.018  0.239  0.785  1.0
  O  O18  1  0.804  0.924  0.669  1.0
  O  O19  1  0.635  0.727  0.290  1.0
  O  O20  1  0.270  0.378  0.219  1.0
  O  O21  1  0.345  0.233  0.692  1.0
  O  O22  1  0.818  0.614  0.801  1.0
  O  O23  1  0.833  0.823  0.422  1.0
  O  O24  1  0.176  0.192  0.080  1.0
  O  O25  1  0.142  0.159  0.559  1.0
  O  O26  1  0.857  0.853  0.914  1.0
  O  O27  1  0.851  0.511  0.377  1.0
  O  O28  1  0.476  0.149  0.147  1.0
  O  O29  1  0.416  0.742  0.089  1.0
  O  O30  1  0.278  0.645  0.384  1.0
  O  O31  1  0.621  0.293  0.908  1.0
  O  O32  1  0.704  0.370  0.611  1.0
  O  O33  1  0.333  0.588  0.917  1.0
  O  O34  1  0.408  0.630  0.596  1.0
  O  O35  1  0.644  0.434  0.105  1.0
  O  O36  1  0.130  0.467  0.604  1.0
  O  O37  1  0.259  0.898  0.907  1.0
  O  O38  1  0.145  0.792  0.571  1.0
  O  O39  1  0.803  0.167  0.080  1.0
  O  O40  1  0.812  0.191  0.435  1.0
  O  O41  1  0.565  0.820  0.840  1.0
  O  O42  1  0.552  0.365  0.413  1.0
[/CIF]
.
The material structure described by Ba2MgMo4(P2O7)4 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(19), one O(21), one O(25), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(11), one O(2), one O(20), one O(24), one O(26), one O(27), one O(28), one O(4), one O(7), and one O(9) atom. Mg(1) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(3), and one O(8) atom. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(11), one O(2), one O(24), one O(26), one O(4), and one O(9) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(7)O4 tetrahedra. In the second Mo site, Mo(2) is bonded to one O(1), one O(10), one O(12), one O(23), one O(25), and one O(3) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third Mo site, Mo(3) is bonded to one O(15), one O(16), one O(21), one O(28), one O(5), and one O(6) atom to form MoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the fourth Mo site, Mo(4) is bonded to one O(17), one O(18), one O(19), one O(20), and one O(7) atom to form distorted MoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-50°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-46°. In the third P site, P(3) is bonded to one O(11), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 30-57°. In the fourth P site, P(4) is bonded to one O(12), one O(27), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-39°. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(26), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(21), and one O(25) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-48°. In the seventh P site, P(7) is bonded to one O(16), one O(20), one O(22), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(1)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-45°. In the eighth P site, P(8) is bonded to one O(15), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mo(2)O6 octahedra,  a cornercorner with one Mo(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Mo(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1), one Mo(2), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mo(2), and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(3) and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(2), one Mo(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Ba(1), one Mg(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 1-coordinate geometry to one Ba(1), one Mo(2), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one P(1), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mo(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(4), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one Mo(4), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mo(4), and one P(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Ba(2), one Mo(4), and one P(7) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Ba(1), one Mo(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a 2-coordinate geometry to one P(3) and one P(7) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ba(2), one Mo(1), and one P(7) atom. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Ba(1), one Mo(2), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(1), and one P(5) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Ba(2), one P(4), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a 1-coordinate geometry to one Ba(2), one Mo(3), and one P(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgMo4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.904
_cell_length_b   7.968
_cell_length_c   10.395
_cell_angle_alpha   78.420
_cell_angle_beta   79.397
_cell_angle_gamma   88.658
_symmetry_Int_Tables_number   1
_cell_volume   630.316
_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
  Ba  Ba0  1  0.005  0.508  0.052  1.0
  Ba  Ba1  1  0.488  0.986  0.541  1.0
  Mg  Mg2  1  0.827  0.389  0.756  1.0
  Mo  Mo3  1  0.993  0.991  0.488  1.0
  Mo  Mo4  1  0.024  0.013  0.002  1.0
  Mo  Mo5  1  0.466  0.547  0.248  1.0
  Mo  Mo6  1  0.467  0.451  0.769  1.0
  P  P7  1  0.819  0.718  0.315  1.0
  P  P8  1  0.273  0.194  0.195  1.0
  P  P9  1  0.164  0.262  0.663  1.0
  P  P10  1  0.775  0.802  0.807  1.0
  P  P11  1  0.725  0.358  0.462  1.0
  P  P12  1  0.639  0.263  0.058  1.0
  P  P13  1  0.246  0.637  0.532  1.0
  P  P14  1  0.387  0.761  0.946  1.0
  O  O15  1  0.960  0.749  0.193  1.0
  O  O16  1  0.213  0.056  0.319  1.0
  O  O17  1  0.018  0.239  0.785  1.0
  O  O18  1  0.804  0.924  0.669  1.0
  O  O19  1  0.635  0.727  0.290  1.0
  O  O20  1  0.270  0.378  0.219  1.0
  O  O21  1  0.345  0.233  0.692  1.0
  O  O22  1  0.818  0.614  0.801  1.0
  O  O23  1  0.833  0.823  0.422  1.0
  O  O24  1  0.176  0.192  0.080  1.0
  O  O25  1  0.142  0.159  0.559  1.0
  O  O26  1  0.857  0.853  0.914  1.0
  O  O27  1  0.851  0.511  0.377  1.0
  O  O28  1  0.476  0.149  0.147  1.0
  O  O29  1  0.416  0.742  0.089  1.0
  O  O30  1  0.278  0.645  0.384  1.0
  O  O31  1  0.621  0.293  0.908  1.0
  O  O32  1  0.704  0.370  0.611  1.0
  O  O33  1  0.333  0.588  0.917  1.0
  O  O34  1  0.408  0.630  0.596  1.0
  O  O35  1  0.644  0.434  0.105  1.0
  O  O36  1  0.130  0.467  0.604  1.0
  O  O37  1  0.259  0.898  0.907  1.0
  O  O38  1  0.145  0.792  0.571  1.0
  O  O39  1  0.803  0.167  0.080  1.0
  O  O40  1  0.812  0.191  0.435  1.0
  O  O41  1  0.565  0.820  0.840  1.0
  O  O42  1  0.552  0.365  0.413  1.0
[/CIF]
.