The structure described by Na2MnCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(6), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(5), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(23), one O(25), and one O(27) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(24), one O(26), and one O(27) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(24), one O(26), one O(28), and two equivalent O(21) atoms. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(15), one O(18), one O(23), one O(25), one O(28), and two equivalent O(22) atoms. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(21), one O(22), one O(4), one O(5), and two equivalent O(28) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(17), one O(3), one O(6), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(18), one O(4), one O(5), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(15), one O(19), one O(22), one O(23), and one O(25) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(16), one O(20), one O(21), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(5) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the third P site, P(3) is bonded to one O(13), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Mn(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Mn(1), and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Mn(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Mn(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Mn(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Mn(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(5), one Mn(4), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(6), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(7), one Mn(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded to one Na(4), one Na(7), one Mn(3), and one C(4) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Mn(3), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded to one Na(6), one Na(7), two equivalent Na(8), and one C(2) atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent O(28)Na4C trigonal bipyramids and  a cornercorner with one O(23)Na2MnC trigonal pyramid. is represented by the CIF card [CIF]
data_Na2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   8.983
_cell_length_c   13.361
_cell_angle_alpha   89.832
_cell_angle_beta   89.794
_cell_angle_gamma   88.412
_symmetry_Int_Tables_number   1
_cell_volume   629.312
_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
  Na  Na0  1  0.759  0.750  0.231  1.0
  Na  Na1  1  0.756  0.762  0.505  1.0
  Na  Na2  1  0.760  0.751  0.748  1.0
  Na  Na3  1  0.242  0.240  0.254  1.0
  Na  Na4  1  0.240  0.239  0.498  1.0
  Na  Na5  1  0.249  0.248  0.750  1.0
  Na  Na6  1  0.249  0.252  0.999  1.0
  Na  Na7  1  0.772  0.065  0.888  1.0
  Mn  Mn8  1  0.216  0.648  0.375  1.0
  Mn  Mn9  1  0.223  0.647  0.879  1.0
  Mn  Mn10  1  0.784  0.352  0.126  1.0
  Mn  Mn11  1  0.772  0.356  0.626  1.0
  P  P12  1  0.288  0.577  0.121  1.0
  P  P13  1  0.292  0.579  0.630  1.0
  P  P14  1  0.714  0.425  0.377  1.0
  P  P15  1  0.701  0.420  0.872  1.0
  C  C16  1  0.271  0.920  0.374  1.0
  C  C17  1  0.280  0.934  0.871  1.0
  C  C18  1  0.724  0.074  0.625  1.0
  C  C19  1  0.731  0.081  0.127  1.0
  O  O20  1  0.712  0.945  0.126  1.0
  O  O21  1  0.737  0.934  0.628  1.0
  O  O22  1  0.051  0.851  0.375  1.0
  O  O23  1  0.072  0.855  0.875  1.0
  O  O24  1  0.494  0.865  0.866  1.0
  O  O25  1  0.466  0.825  0.373  1.0
  O  O26  1  0.235  0.665  0.025  1.0
  O  O27  1  0.214  0.672  0.213  1.0
  O  O28  1  0.217  0.674  0.538  1.0
  O  O29  1  0.227  0.666  0.727  1.0
  O  O30  1  0.580  0.534  0.129  1.0
  O  O31  1  0.593  0.550  0.628  1.0
  O  O32  1  0.850  0.577  0.376  1.0
  O  O33  1  0.840  0.567  0.868  1.0
  O  O34  1  0.142  0.427  0.122  1.0
  O  O35  1  0.163  0.426  0.628  1.0
  O  O36  1  0.416  0.459  0.376  1.0
  O  O37  1  0.401  0.451  0.877  1.0
  O  O38  1  0.790  0.328  0.288  1.0
  O  O39  1  0.779  0.337  0.474  1.0
  O  O40  1  0.754  0.321  0.778  1.0
  O  O41  1  0.774  0.318  0.962  1.0
  O  O42  1  0.537  0.179  0.127  1.0
  O  O43  1  0.516  0.155  0.622  1.0
  O  O44  1  0.952  0.150  0.124  1.0
  O  O45  1  0.936  0.153  0.625  1.0
  O  O46  1  0.285  0.058  0.375  1.0
  O  O47  1  0.255  0.078  0.875  1.0
[/CIF]
.
The structure described by Na2MnCPO7 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(13), one O(3), one O(6), and one O(8) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(3), one O(6), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(12), one O(14), one O(2), one O(4), one O(5), and two equivalent O(10) atoms. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(19), one O(23), one O(25), and one O(27) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(24), one O(26), and one O(27) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(16), one O(18), one O(24), one O(26), one O(28), and two equivalent O(21) atoms. In the seventh Na site, Na(7) is bonded in a 7-coordinate geometry to one O(15), one O(18), one O(23), one O(25), one O(28), and two equivalent O(22) atoms. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(21), one O(22), one O(4), one O(5), and two equivalent O(28) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(13), one O(17), one O(3), one O(6), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(18), one O(4), one O(5), and one O(7) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(11), one O(15), one O(19), one O(22), one O(23), and one O(25) atom to form MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(16), one O(20), one O(21), one O(24), and one O(26) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(28), one O(4), and one O(5) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(1), one O(23), and one O(25) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-54°. In the third P site, P(3) is bonded to one O(13), one O(17), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. In the fourth P site, P(4) is bonded to one O(14), one O(18), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), and one C(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(3), one Na(8), one Mn(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Mn(1), and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(1), one Mn(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Na(3), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Na(1), one Mn(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Mn(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Mn(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(3), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Mn(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(4), one Na(5), one Mn(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Mn(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(4), one Mn(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Na(5), one Mn(4), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(6), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Na(8), two equivalent Na(7), one Mn(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded to one Na(4), one Na(7), one Mn(3), and one C(4) atom to form distorted corner-sharing ONa2MnC trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(7), one Mn(3), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(6), one Mn(4), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(4), one Na(5), and one C(1) atom. In the twenty-eighth O site, O(28) is bonded to one Na(6), one Na(7), two equivalent Na(8), and one C(2) atom to form distorted ONa4C trigonal bipyramids that share corners with two equivalent O(28)Na4C trigonal bipyramids and  a cornercorner with one O(23)Na2MnC trigonal pyramid. is represented by the CIF card [CIF]
data_Na2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.246
_cell_length_b   8.983
_cell_length_c   13.361
_cell_angle_alpha   89.832
_cell_angle_beta   89.794
_cell_angle_gamma   88.412
_symmetry_Int_Tables_number   1
_cell_volume   629.312
_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
  Na  Na0  1  0.759  0.750  0.231  1.0
  Na  Na1  1  0.756  0.762  0.505  1.0
  Na  Na2  1  0.760  0.751  0.748  1.0
  Na  Na3  1  0.242  0.240  0.254  1.0
  Na  Na4  1  0.240  0.239  0.498  1.0
  Na  Na5  1  0.249  0.248  0.750  1.0
  Na  Na6  1  0.249  0.252  0.999  1.0
  Na  Na7  1  0.772  0.065  0.888  1.0
  Mn  Mn8  1  0.216  0.648  0.375  1.0
  Mn  Mn9  1  0.223  0.647  0.879  1.0
  Mn  Mn10  1  0.784  0.352  0.126  1.0
  Mn  Mn11  1  0.772  0.356  0.626  1.0
  P  P12  1  0.288  0.577  0.121  1.0
  P  P13  1  0.292  0.579  0.630  1.0
  P  P14  1  0.714  0.425  0.377  1.0
  P  P15  1  0.701  0.420  0.872  1.0
  C  C16  1  0.271  0.920  0.374  1.0
  C  C17  1  0.280  0.934  0.871  1.0
  C  C18  1  0.724  0.074  0.625  1.0
  C  C19  1  0.731  0.081  0.127  1.0
  O  O20  1  0.712  0.945  0.126  1.0
  O  O21  1  0.737  0.934  0.628  1.0
  O  O22  1  0.051  0.851  0.375  1.0
  O  O23  1  0.072  0.855  0.875  1.0
  O  O24  1  0.494  0.865  0.866  1.0
  O  O25  1  0.466  0.825  0.373  1.0
  O  O26  1  0.235  0.665  0.025  1.0
  O  O27  1  0.214  0.672  0.213  1.0
  O  O28  1  0.217  0.674  0.538  1.0
  O  O29  1  0.227  0.666  0.727  1.0
  O  O30  1  0.580  0.534  0.129  1.0
  O  O31  1  0.593  0.550  0.628  1.0
  O  O32  1  0.850  0.577  0.376  1.0
  O  O33  1  0.840  0.567  0.868  1.0
  O  O34  1  0.142  0.427  0.122  1.0
  O  O35  1  0.163  0.426  0.628  1.0
  O  O36  1  0.416  0.459  0.376  1.0
  O  O37  1  0.401  0.451  0.877  1.0
  O  O38  1  0.790  0.328  0.288  1.0
  O  O39  1  0.779  0.337  0.474  1.0
  O  O40  1  0.754  0.321  0.778  1.0
  O  O41  1  0.774  0.318  0.962  1.0
  O  O42  1  0.537  0.179  0.127  1.0
  O  O43  1  0.516  0.155  0.622  1.0
  O  O44  1  0.952  0.150  0.124  1.0
  O  O45  1  0.936  0.153  0.625  1.0
  O  O46  1  0.285  0.058  0.375  1.0
  O  O47  1  0.255  0.078  0.875  1.0
[/CIF]
.