The structure described by Li3Ta12O31 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(27), two equivalent O(21), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(28), two equivalent O(22), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(27), and two equivalent O(23) atoms. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(15), one O(21), one O(3), and two equivalent O(29) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-38°. In the second Ta site, Ta(2) is bonded to one O(16), one O(2), one O(22), one O(4), and two equivalent O(30) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 6-38°. In the third Ta site, Ta(3) is bonded to one O(1), one O(17), one O(23), one O(5), and two equivalent O(31) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-37°. In the fourth Ta site, Ta(4) is bonded in a rectangular see-saw-like geometry to one O(18), one O(2), one O(24), and one O(6) atom. In the fifth Ta site, Ta(5) is bonded to one O(21), one O(23), one O(7), one O(9), and two equivalent O(27) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 2-37°. In the sixth Ta site, Ta(6) is bonded to one O(10), one O(22), one O(24), one O(8), and two equivalent O(28) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(6)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-38°. In the seventh Ta site, Ta(7) is bonded to one O(15), one O(19), one O(4), one O(7), and two equivalent O(11) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(7)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-38°. In the eighth Ta site, Ta(8) is bonded to one O(16), one O(19), one O(3), one O(8), and two equivalent O(12) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra, corners with two equivalent Ta(8)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-38°. In the ninth Ta site, Ta(9) is bonded to one O(17), one O(20), one O(6), one O(9), and two equivalent O(13) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, corners with two equivalent Ta(9)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 10-37°. In the tenth Ta site, Ta(10) is bonded to one O(10), one O(18), one O(20), one O(5), and two equivalent O(14) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(10)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 8-38°. In the eleventh Ta site, Ta(11) is bonded to one O(1), one O(15), one O(17), one O(7), one O(9), and two equivalent O(25) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(11)O7 pentagonal bipyramids,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra,  an edgeedge with one Ta(5)O6 octahedra,  an edgeedge with one Ta(7)O6 octahedra, and  an edgeedge with one Ta(9)O6 octahedra. In the twelfth Ta site, Ta(12) is bonded to one O(10), one O(16), one O(18), one O(2), one O(8), and two equivalent O(26) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(12)O7 pentagonal bipyramids,  an edgeedge with one Ta(10)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra,  an edgeedge with one Ta(6)O6 octahedra, and  an edgeedge with one Ta(8)O6 octahedra. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(11), and one Ta(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ta(12), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(10) and one Ta(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(4) and one Ta(9) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ta(11), one Ta(5), and one Ta(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Ta(12), one Ta(6), and one Ta(8) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(11), one Ta(5), and one Ta(9) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ta(10), one Ta(12), and one Ta(6) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Li(1) and two equivalent Ta(7) atoms. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ta(8) atoms. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Li(3) and two equivalent Ta(9) atoms. In the fourteenth O site, O(14) is bonded in a linear geometry to two equivalent Ta(10) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(11), and one Ta(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ta(12), one Ta(2), and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ta(11), one Ta(3), and one Ta(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Ta(10), one Ta(12), and one Ta(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one Ta(10) and one Ta(9) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ta(1), and one Ta(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ta(2), and one Ta(6) atom. In the twenty-third O site, O(23) is bonded to two equivalent Li(3), one Ta(3), and one Ta(5) atom to form distorted corner-sharing OLi2Ta2 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ta(4) and one Ta(6) atom. In the twenty-fifth O site, O(25) is bonded in a linear geometry to two equivalent Ta(11) atoms. In the twenty-sixth O site, O(26) is bonded in a linear geometry to two equivalent Ta(12) atoms. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ta(5) atoms. In the twenty-eighth O site, O(28) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ta(6) atoms. In the twenty-ninth O site, O(29) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the thirtieth O site, O(30) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the thirty-first O site, O(31) is bonded in a linear geometry to two equivalent Ta(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ta12O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.900
_cell_length_b   9.057
_cell_length_c   17.083
_cell_angle_alpha   89.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   603.451
_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
  Li  Li0  1  0.500  0.957  0.382  1.0
  Li  Li1  1  0.500  0.042  0.623  1.0
  Li  Li2  1  0.500  0.952  0.115  1.0
  Ta  Ta3  1  0.000  0.596  0.368  1.0
  Ta  Ta4  1  0.000  0.395  0.632  1.0
  Ta  Ta5  1  0.000  0.601  0.130  1.0
  Ta  Ta6  1  0.000  0.407  0.867  1.0
  Ta  Ta7  1  0.000  0.943  0.250  1.0
  Ta  Ta8  1  0.000  0.055  0.755  1.0
  Ta  Ta9  1  0.000  0.191  0.443  1.0
  Ta  Ta10  1  0.000  0.804  0.558  1.0
  Ta  Ta11  1  0.000  0.195  0.059  1.0
  Ta  Ta12  1  0.000  0.819  0.944  1.0
  Ta  Ta13  1  0.000  0.309  0.250  1.0
  Ta  Ta14  1  0.000  0.695  0.748  1.0
  O  O15  1  0.000  0.537  0.250  1.0
  O  O16  1  0.000  0.460  0.752  1.0
  O  O17  1  0.000  0.665  0.477  1.0
  O  O18  1  0.000  0.334  0.523  1.0
  O  O19  1  0.000  0.670  0.023  1.0
  O  O20  1  0.000  0.340  0.973  1.0
  O  O21  1  0.000  0.115  0.326  1.0
  O  O22  1  0.000  0.882  0.675  1.0
  O  O23  1  0.000  0.118  0.173  1.0
  O  O24  1  0.000  0.879  0.825  1.0
  O  O25  1  0.500  0.162  0.435  1.0
  O  O26  1  0.500  0.838  0.564  1.0
  O  O27  1  0.500  0.171  0.062  1.0
  O  O28  1  0.500  0.828  0.937  1.0
  O  O29  1  0.000  0.373  0.368  1.0
  O  O30  1  0.000  0.624  0.633  1.0
  O  O31  1  0.000  0.376  0.131  1.0
  O  O32  1  0.000  0.620  0.870  1.0
  O  O33  1  0.000  0.999  0.499  1.0
  O  O34  1  0.000  0.996  0.010  1.0
  O  O35  1  0.000  0.810  0.338  1.0
  O  O36  1  0.000  0.188  0.662  1.0
  O  O37  1  0.000  0.811  0.162  1.0
  O  O38  1  0.000  0.206  0.833  1.0
  O  O39  1  0.500  0.296  0.249  1.0
  O  O40  1  0.500  0.693  0.752  1.0
  O  O41  1  0.500  0.946  0.249  1.0
  O  O42  1  0.500  0.055  0.743  1.0
  O  O43  1  0.500  0.595  0.370  1.0
  O  O44  1  0.500  0.406  0.633  1.0
  O  O45  1  0.500  0.596  0.131  1.0
[/CIF]
.
The structure described by Li3Ta12O31 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(27), two equivalent O(21), and two equivalent O(7) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(28), two equivalent O(22), and two equivalent O(8) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(13), one O(27), and two equivalent O(23) atoms. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(15), one O(21), one O(3), and two equivalent O(29) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-38°. In the second Ta site, Ta(2) is bonded to one O(16), one O(2), one O(22), one O(4), and two equivalent O(30) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(2)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 6-38°. In the third Ta site, Ta(3) is bonded to one O(1), one O(17), one O(23), one O(5), and two equivalent O(31) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-37°. In the fourth Ta site, Ta(4) is bonded in a rectangular see-saw-like geometry to one O(18), one O(2), one O(24), and one O(6) atom. In the fifth Ta site, Ta(5) is bonded to one O(21), one O(23), one O(7), one O(9), and two equivalent O(27) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(5)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 2-37°. In the sixth Ta site, Ta(6) is bonded to one O(10), one O(22), one O(24), one O(8), and two equivalent O(28) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(6)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 11-38°. In the seventh Ta site, Ta(7) is bonded to one O(15), one O(19), one O(4), one O(7), and two equivalent O(11) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra,  a cornercorner with one Ta(8)O6 octahedra, corners with two equivalent Ta(7)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-38°. In the eighth Ta site, Ta(8) is bonded to one O(16), one O(19), one O(3), one O(8), and two equivalent O(12) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(1)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(7)O6 octahedra, corners with two equivalent Ta(8)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-38°. In the ninth Ta site, Ta(9) is bonded to one O(17), one O(20), one O(6), one O(9), and two equivalent O(13) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(10)O6 octahedra,  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(5)O6 octahedra, corners with two equivalent Ta(9)O6 octahedra, and  an edgeedge with one Ta(11)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 10-37°. In the tenth Ta site, Ta(10) is bonded to one O(10), one O(18), one O(20), one O(5), and two equivalent O(14) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(3)O6 octahedra,  a cornercorner with one Ta(6)O6 octahedra,  a cornercorner with one Ta(9)O6 octahedra, corners with two equivalent Ta(10)O6 octahedra, and  an edgeedge with one Ta(12)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 8-38°. In the eleventh Ta site, Ta(11) is bonded to one O(1), one O(15), one O(17), one O(7), one O(9), and two equivalent O(25) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(11)O7 pentagonal bipyramids,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(3)O6 octahedra,  an edgeedge with one Ta(5)O6 octahedra,  an edgeedge with one Ta(7)O6 octahedra, and  an edgeedge with one Ta(9)O6 octahedra. In the twelfth Ta site, Ta(12) is bonded to one O(10), one O(16), one O(18), one O(2), one O(8), and two equivalent O(26) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(12)O7 pentagonal bipyramids,  an edgeedge with one Ta(10)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra,  an edgeedge with one Ta(6)O6 octahedra, and  an edgeedge with one Ta(8)O6 octahedra. There are thirty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(11), and one Ta(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ta(12), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(8) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(2) and one Ta(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ta(10) and one Ta(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(4) and one Ta(9) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Ta(11), one Ta(5), and one Ta(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), one Ta(12), one Ta(6), and one Ta(8) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ta(11), one Ta(5), and one Ta(9) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ta(10), one Ta(12), and one Ta(6) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Li(1) and two equivalent Ta(7) atoms. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ta(8) atoms. In the thirteenth O site, O(13) is bonded in a T-shaped geometry to one Li(3) and two equivalent Ta(9) atoms. In the fourteenth O site, O(14) is bonded in a linear geometry to two equivalent Ta(10) atoms. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ta(1), one Ta(11), and one Ta(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ta(12), one Ta(2), and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Ta(11), one Ta(3), and one Ta(9) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Ta(10), one Ta(12), and one Ta(4) atom. In the nineteenth O site, O(19) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one Ta(10) and one Ta(9) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ta(1), and one Ta(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ta(2), and one Ta(6) atom. In the twenty-third O site, O(23) is bonded to two equivalent Li(3), one Ta(3), and one Ta(5) atom to form distorted corner-sharing OLi2Ta2 trigonal pyramids. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ta(4) and one Ta(6) atom. In the twenty-fifth O site, O(25) is bonded in a linear geometry to two equivalent Ta(11) atoms. In the twenty-sixth O site, O(26) is bonded in a linear geometry to two equivalent Ta(12) atoms. In the twenty-seventh O site, O(27) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), and two equivalent Ta(5) atoms. In the twenty-eighth O site, O(28) is bonded in a T-shaped geometry to one Li(2) and two equivalent Ta(6) atoms. In the twenty-ninth O site, O(29) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the thirtieth O site, O(30) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the thirty-first O site, O(31) is bonded in a linear geometry to two equivalent Ta(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ta12O31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.900
_cell_length_b   9.057
_cell_length_c   17.083
_cell_angle_alpha   89.569
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   603.451
_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
  Li  Li0  1  0.500  0.957  0.382  1.0
  Li  Li1  1  0.500  0.042  0.623  1.0
  Li  Li2  1  0.500  0.952  0.115  1.0
  Ta  Ta3  1  0.000  0.596  0.368  1.0
  Ta  Ta4  1  0.000  0.395  0.632  1.0
  Ta  Ta5  1  0.000  0.601  0.130  1.0
  Ta  Ta6  1  0.000  0.407  0.867  1.0
  Ta  Ta7  1  0.000  0.943  0.250  1.0
  Ta  Ta8  1  0.000  0.055  0.755  1.0
  Ta  Ta9  1  0.000  0.191  0.443  1.0
  Ta  Ta10  1  0.000  0.804  0.558  1.0
  Ta  Ta11  1  0.000  0.195  0.059  1.0
  Ta  Ta12  1  0.000  0.819  0.944  1.0
  Ta  Ta13  1  0.000  0.309  0.250  1.0
  Ta  Ta14  1  0.000  0.695  0.748  1.0
  O  O15  1  0.000  0.537  0.250  1.0
  O  O16  1  0.000  0.460  0.752  1.0
  O  O17  1  0.000  0.665  0.477  1.0
  O  O18  1  0.000  0.334  0.523  1.0
  O  O19  1  0.000  0.670  0.023  1.0
  O  O20  1  0.000  0.340  0.973  1.0
  O  O21  1  0.000  0.115  0.326  1.0
  O  O22  1  0.000  0.882  0.675  1.0
  O  O23  1  0.000  0.118  0.173  1.0
  O  O24  1  0.000  0.879  0.825  1.0
  O  O25  1  0.500  0.162  0.435  1.0
  O  O26  1  0.500  0.838  0.564  1.0
  O  O27  1  0.500  0.171  0.062  1.0
  O  O28  1  0.500  0.828  0.937  1.0
  O  O29  1  0.000  0.373  0.368  1.0
  O  O30  1  0.000  0.624  0.633  1.0
  O  O31  1  0.000  0.376  0.131  1.0
  O  O32  1  0.000  0.620  0.870  1.0
  O  O33  1  0.000  0.999  0.499  1.0
  O  O34  1  0.000  0.996  0.010  1.0
  O  O35  1  0.000  0.810  0.338  1.0
  O  O36  1  0.000  0.188  0.662  1.0
  O  O37  1  0.000  0.811  0.162  1.0
  O  O38  1  0.000  0.206  0.833  1.0
  O  O39  1  0.500  0.296  0.249  1.0
  O  O40  1  0.500  0.693  0.752  1.0
  O  O41  1  0.500  0.946  0.249  1.0
  O  O42  1  0.500  0.055  0.743  1.0
  O  O43  1  0.500  0.595  0.370  1.0
  O  O44  1  0.500  0.406  0.633  1.0
  O  O45  1  0.500  0.596  0.131  1.0
[/CIF]
.