The structure described by MgBi4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(14), one O(17), one O(24), one O(25), and one O(6) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Bi(4)O6 octahedra, corners with two equivalent Bi(1)O7 pentagonal bipyramids,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(17), one O(23), one O(3), one O(5), one O(6), and one O(8) atom to form distorted BiO7 pentagonal bipyramids that share  a cornercorner with one Bi(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Bi site, Bi(2) is bonded to one O(13), one O(15), one O(21), one O(27), one O(28), and one O(7) atom to form BiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the third Bi site, Bi(3) is bonded to one O(12), one O(14), one O(19), one O(2), one O(24), and one O(4) atom to form distorted BiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(11), one O(20), one O(25), one O(3), and one O(9) atom to form distorted BiO6 octahedra that share  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(20), and one O(26) atom to form PO4 tetrahedra that share corners with two equivalent Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(14), one O(18), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-59°. In the third P site, P(3) is bonded to one O(16), one O(19), one O(27), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-48°. In the fourth P site, P(4) is bonded to one O(12), one O(21), one O(26), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fifth P site, P(5) is bonded to one O(22), one O(23), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(4)O6 octahedra, corners with two equivalent Bi(1)O7 pentagonal bipyramids, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the sixth P site, P(6) is bonded to one O(1), one O(18), one O(25), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-70°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Bi(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the eighth P site, P(8) is bonded to one O(13), one O(15), one O(2), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(4) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Bi(3) and one P(8) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(4), and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(3) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Bi(1), and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Bi(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Bi(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Bi(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Bi(1), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(3), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Bi(4), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.012
_cell_length_b   5.245
_cell_length_c   13.484
_cell_angle_alpha   89.025
_cell_angle_beta   102.453
_cell_angle_gamma   92.468
_symmetry_Int_Tables_number   1
_cell_volume   621.754
_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
  Mg  Mg0  1  0.111  0.258  0.713  1.0
  Bi  Bi1  1  0.276  0.801  0.522  1.0
  Bi  Bi2  1  0.778  0.764  0.024  1.0
  Bi  Bi3  1  0.258  0.218  0.984  1.0
  Bi  Bi4  1  0.716  0.239  0.474  1.0
  P  P5  1  0.520  0.741  0.344  1.0
  P  P6  1  0.029  0.726  0.842  1.0
  P  P7  1  0.590  0.260  0.877  1.0
  P  P8  1  0.447  0.707  0.115  1.0
  P  P9  1  0.055  0.270  0.385  1.0
  P  P10  1  0.921  0.744  0.628  1.0
  P  P11  1  0.450  0.285  0.656  1.0
  P  P12  1  0.983  0.265  0.153  1.0
  O  O13  1  0.777  0.645  0.557  1.0
  O  O14  1  0.097  0.328  0.089  1.0
  O  O15  1  0.501  0.135  0.573  1.0
  O  O16  1  0.307  0.822  0.046  1.0
  O  O17  1  0.072  0.986  0.408  1.0
  O  O18  1  0.064  0.593  0.626  1.0
  O  O19  1  0.963  0.702  0.937  1.0
  O  O20  1  0.446  0.573  0.638  1.0
  O  O21  1  0.899  0.364  0.392  1.0
  O  O22  1  0.403  0.828  0.401  1.0
  O  O23  1  0.659  0.925  0.356  1.0
  O  O24  1  0.449  0.420  0.098  1.0
  O  O25  1  0.930  0.979  0.151  1.0
  O  O26  1  0.133  0.503  0.838  1.0
  O  O27  1  0.841  0.430  0.127  1.0
  O  O28  1  0.584  0.245  0.757  1.0
  O  O29  1  0.300  0.163  0.673  1.0
  O  O30  1  0.891  0.695  0.744  1.0
  O  O31  1  0.443  0.139  0.897  1.0
  O  O32  1  0.559  0.459  0.361  1.0
  O  O33  1  0.598  0.849  0.105  1.0
  O  O34  1  0.069  0.319  0.267  1.0
  O  O35  1  0.191  0.424  0.446  1.0
  O  O36  1  0.107  0.989  0.832  1.0
  O  O37  1  0.949  0.035  0.618  1.0
  O  O38  1  0.427  0.761  0.227  1.0
  O  O39  1  0.609  0.548  0.905  1.0
  O  O40  1  0.735  0.123  0.927  1.0
[/CIF]
.
The structure described by MgBi4(P2O7)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(14), one O(17), one O(24), one O(25), and one O(6) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Bi(4)O6 octahedra, corners with two equivalent Bi(1)O7 pentagonal bipyramids,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  an edgeedge with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(10), one O(17), one O(23), one O(3), one O(5), one O(6), and one O(8) atom to form distorted BiO7 pentagonal bipyramids that share  a cornercorner with one Bi(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Bi site, Bi(2) is bonded to one O(13), one O(15), one O(21), one O(27), one O(28), and one O(7) atom to form BiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(8)O4 tetrahedra. In the third Bi site, Bi(3) is bonded to one O(12), one O(14), one O(19), one O(2), one O(24), and one O(4) atom to form distorted BiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. In the fourth Bi site, Bi(4) is bonded to one O(1), one O(11), one O(20), one O(25), one O(3), and one O(9) atom to form distorted BiO6 octahedra that share  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra, and  a cornercorner with one Mg(1)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(20), and one O(26) atom to form PO4 tetrahedra that share corners with two equivalent Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(14), one O(18), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra,  a cornercorner with one P(6)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-59°. In the third P site, P(3) is bonded to one O(16), one O(19), one O(27), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-48°. In the fourth P site, P(4) is bonded to one O(12), one O(21), one O(26), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with two equivalent Bi(3)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fifth P site, P(5) is bonded to one O(22), one O(23), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(4)O6 octahedra, corners with two equivalent Bi(1)O7 pentagonal bipyramids, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the sixth P site, P(6) is bonded to one O(1), one O(18), one O(25), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 50-70°. In the seventh P site, P(7) is bonded to one O(16), one O(17), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(4)O6 octahedra,  a cornercorner with one Bi(1)O7 pentagonal bipyramid,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one Bi(1)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the eighth P site, P(8) is bonded to one O(13), one O(15), one O(2), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Bi(4) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Bi(3) and one P(8) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Bi(1), one Bi(4), and one P(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Bi(3) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Bi(1), and one P(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Bi(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one P(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and one P(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Bi(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Bi(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(8) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mg(1), one Bi(1), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one P(2) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Bi(4) and one P(1) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Mg(1), one Bi(3), and one P(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Mg(1), one Bi(4), and one P(6) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(3) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Bi(2) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgBi4(P2O7)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.012
_cell_length_b   5.245
_cell_length_c   13.484
_cell_angle_alpha   89.025
_cell_angle_beta   102.453
_cell_angle_gamma   92.468
_symmetry_Int_Tables_number   1
_cell_volume   621.754
_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
  Mg  Mg0  1  0.111  0.258  0.713  1.0
  Bi  Bi1  1  0.276  0.801  0.522  1.0
  Bi  Bi2  1  0.778  0.764  0.024  1.0
  Bi  Bi3  1  0.258  0.218  0.984  1.0
  Bi  Bi4  1  0.716  0.239  0.474  1.0
  P  P5  1  0.520  0.741  0.344  1.0
  P  P6  1  0.029  0.726  0.842  1.0
  P  P7  1  0.590  0.260  0.877  1.0
  P  P8  1  0.447  0.707  0.115  1.0
  P  P9  1  0.055  0.270  0.385  1.0
  P  P10  1  0.921  0.744  0.628  1.0
  P  P11  1  0.450  0.285  0.656  1.0
  P  P12  1  0.983  0.265  0.153  1.0
  O  O13  1  0.777  0.645  0.557  1.0
  O  O14  1  0.097  0.328  0.089  1.0
  O  O15  1  0.501  0.135  0.573  1.0
  O  O16  1  0.307  0.822  0.046  1.0
  O  O17  1  0.072  0.986  0.408  1.0
  O  O18  1  0.064  0.593  0.626  1.0
  O  O19  1  0.963  0.702  0.937  1.0
  O  O20  1  0.446  0.573  0.638  1.0
  O  O21  1  0.899  0.364  0.392  1.0
  O  O22  1  0.403  0.828  0.401  1.0
  O  O23  1  0.659  0.925  0.356  1.0
  O  O24  1  0.449  0.420  0.098  1.0
  O  O25  1  0.930  0.979  0.151  1.0
  O  O26  1  0.133  0.503  0.838  1.0
  O  O27  1  0.841  0.430  0.127  1.0
  O  O28  1  0.584  0.245  0.757  1.0
  O  O29  1  0.300  0.163  0.673  1.0
  O  O30  1  0.891  0.695  0.744  1.0
  O  O31  1  0.443  0.139  0.897  1.0
  O  O32  1  0.559  0.459  0.361  1.0
  O  O33  1  0.598  0.849  0.105  1.0
  O  O34  1  0.069  0.319  0.267  1.0
  O  O35  1  0.191  0.424  0.446  1.0
  O  O36  1  0.107  0.989  0.832  1.0
  O  O37  1  0.949  0.035  0.618  1.0
  O  O38  1  0.427  0.761  0.227  1.0
  O  O39  1  0.609  0.548  0.905  1.0
  O  O40  1  0.735  0.123  0.927  1.0
[/CIF]
.