The material described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth Li site, Li(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are six inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Ta(2) atom to form OLi5Ta octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(1)Li5Ta octahedra, corners with four equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(5)Li4Ta2 octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with two equivalent O(3)Li5Ta octahedra, and edges with two equivalent O(6)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(1)Li5Ta octahedra,  a cornercorner with one O(6)Li5Ta octahedra, corners with four equivalent O(5)Li4Ta2 octahedra,  an edgeedge with one O(5)Li4Ta2 octahedra,  an edgeedge with one O(1)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(2)Li4Ta2 octahedra, and edges with three equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ta(1), and one Ta(2) atom to form OLi4Ta2 octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(6)Li5Ta octahedra, corners with four equivalent O(3)Li5Ta octahedra,  an edgeedge with one O(2)Li4Ta2 octahedra,  an edgeedge with one O(3)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(5)Li4Ta2 octahedra, and edges with three equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the fourth O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), two equivalent Li(1), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(4)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(2)Li4Ta2 octahedra,  an edgeedge with one O(2)Li4Ta2 octahedra,  an edgeedge with one O(3)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(5)Li4Ta2 octahedra, and edges with three equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fifth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), one Ta(1), and one Ta(2) atom to form OLi4Ta2 octahedra that share  a cornercorner with one O(5)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(6)Li5Ta octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(5)Li4Ta2 octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with two equivalent O(3)Li5Ta octahedra, and edges with two equivalent O(6)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the sixth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(4)Li4Ta2 octahedra,  a cornercorner with one O(5)Li4Ta2 octahedra, corners with four equivalent O(1)Li5Ta octahedra,  an edgeedge with one O(5)Li4Ta2 octahedra,  an edgeedge with one O(1)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(2)Li4Ta2 octahedra, and edges with three equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 2-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.982
_cell_length_c   12.714
_cell_angle_alpha   103.565
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.543
_cell_formula_units_Z   6
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  0.123  0.174  0.091  1.0
  Li  Li1  1  0.625  0.875  0.417  1.0
  Li  Li2  1  0.877  0.826  0.909  1.0
  Li  Li3  1  0.625  0.326  0.425  1.0
  Li  Li4  1  0.123  0.826  0.409  1.0
  Li  Li5  1  0.610  0.000  0.750  1.0
  Li  Li6  1  0.375  0.125  0.583  1.0
  Li  Li7  1  0.625  0.125  0.083  1.0
  Li  Li8  1  0.625  0.674  0.075  1.0
  Li  Li9  1  0.167  0.000  0.750  1.0
  Li  Li10  1  0.375  0.674  0.575  1.0
  Li  Li11  1  0.375  0.326  0.925  1.0
  Li  Li12  1  0.390  0.000  0.250  1.0
  Li  Li13  1  0.375  0.875  0.917  1.0
  Li  Li14  1  0.877  0.174  0.591  1.0
  Li  Li15  1  0.881  0.500  0.250  1.0
  Li  Li16  1  0.833  0.000  0.250  1.0
  Li  Li17  1  0.119  0.500  0.750  1.0
  Ta  Ta18  1  0.877  0.701  0.584  1.0
  Ta  Ta19  1  0.411  0.500  0.250  1.0
  Ta  Ta20  1  0.123  0.299  0.416  1.0
  Ta  Ta21  1  0.123  0.701  0.084  1.0
  Ta  Ta22  1  0.589  0.500  0.750  1.0
  Ta  Ta23  1  0.877  0.299  0.916  1.0
  O  O24  1  0.639  0.905  0.580  1.0
  O  O25  1  0.360  0.566  0.408  1.0
  O  O26  1  0.885  0.908  0.088  1.0
  O  O27  1  0.640  0.434  0.592  1.0
  O  O28  1  0.138  0.730  0.242  1.0
  O  O29  1  0.887  0.571  0.425  1.0
  O  O30  1  0.361  0.905  0.080  1.0
  O  O31  1  0.360  0.434  0.092  1.0
  O  O32  1  0.639  0.095  0.920  1.0
  O  O33  1  0.361  0.095  0.420  1.0
  O  O34  1  0.615  0.741  0.254  1.0
  O  O35  1  0.385  0.741  0.754  1.0
  O  O36  1  0.113  0.571  0.925  1.0
  O  O37  1  0.138  0.270  0.258  1.0
  O  O38  1  0.615  0.259  0.246  1.0
  O  O39  1  0.115  0.092  0.912  1.0
  O  O40  1  0.862  0.730  0.742  1.0
  O  O41  1  0.887  0.429  0.075  1.0
  O  O42  1  0.640  0.566  0.908  1.0
  O  O43  1  0.115  0.908  0.588  1.0
  O  O44  1  0.113  0.429  0.575  1.0
  O  O45  1  0.885  0.092  0.412  1.0
  O  O46  1  0.385  0.259  0.746  1.0
  O  O47  1  0.862  0.270  0.758  1.0
[/CIF]
.
The material described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), one O(6), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ta(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. In the fourth Li site, Li(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the fifth Li site, Li(5) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the sixth Li site, Li(6) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TaO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra,  an edgeedge with one Ta(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form TaO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. There are six inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Li(5), one Li(6), and one Ta(2) atom to form OLi5Ta octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(1)Li5Ta octahedra, corners with four equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(5)Li4Ta2 octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with two equivalent O(3)Li5Ta octahedra, and edges with two equivalent O(6)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(1)Li5Ta octahedra,  a cornercorner with one O(6)Li5Ta octahedra, corners with four equivalent O(5)Li4Ta2 octahedra,  an edgeedge with one O(5)Li4Ta2 octahedra,  an edgeedge with one O(1)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(2)Li4Ta2 octahedra, and edges with three equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the third O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ta(1), and one Ta(2) atom to form OLi4Ta2 octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(6)Li5Ta octahedra, corners with four equivalent O(3)Li5Ta octahedra,  an edgeedge with one O(2)Li4Ta2 octahedra,  an edgeedge with one O(3)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(5)Li4Ta2 octahedra, and edges with three equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-18°. In the fourth O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), two equivalent Li(1), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(4)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(2)Li4Ta2 octahedra,  an edgeedge with one O(2)Li4Ta2 octahedra,  an edgeedge with one O(3)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(5)Li4Ta2 octahedra, and edges with three equivalent O(1)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fifth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), one Ta(1), and one Ta(2) atom to form OLi4Ta2 octahedra that share  a cornercorner with one O(5)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(6)Li5Ta octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(5)Li4Ta2 octahedra, edges with two equivalent O(1)Li5Ta octahedra, edges with two equivalent O(3)Li5Ta octahedra, and edges with two equivalent O(6)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the sixth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Li(6), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(4)Li4Ta2 octahedra,  a cornercorner with one O(5)Li4Ta2 octahedra, corners with four equivalent O(1)Li5Ta octahedra,  an edgeedge with one O(5)Li4Ta2 octahedra,  an edgeedge with one O(1)Li5Ta octahedra, edges with two equivalent O(4)Li4Ta2 octahedra, edges with two equivalent O(6)Li5Ta octahedra, edges with three equivalent O(2)Li4Ta2 octahedra, and edges with three equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 2-17°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.982
_cell_length_c   12.714
_cell_angle_alpha   103.565
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   440.543
_cell_formula_units_Z   6
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  0.123  0.174  0.091  1.0
  Li  Li1  1  0.625  0.875  0.417  1.0
  Li  Li2  1  0.877  0.826  0.909  1.0
  Li  Li3  1  0.625  0.326  0.425  1.0
  Li  Li4  1  0.123  0.826  0.409  1.0
  Li  Li5  1  0.610  0.000  0.750  1.0
  Li  Li6  1  0.375  0.125  0.583  1.0
  Li  Li7  1  0.625  0.125  0.083  1.0
  Li  Li8  1  0.625  0.674  0.075  1.0
  Li  Li9  1  0.167  0.000  0.750  1.0
  Li  Li10  1  0.375  0.674  0.575  1.0
  Li  Li11  1  0.375  0.326  0.925  1.0
  Li  Li12  1  0.390  0.000  0.250  1.0
  Li  Li13  1  0.375  0.875  0.917  1.0
  Li  Li14  1  0.877  0.174  0.591  1.0
  Li  Li15  1  0.881  0.500  0.250  1.0
  Li  Li16  1  0.833  0.000  0.250  1.0
  Li  Li17  1  0.119  0.500  0.750  1.0
  Ta  Ta18  1  0.877  0.701  0.584  1.0
  Ta  Ta19  1  0.411  0.500  0.250  1.0
  Ta  Ta20  1  0.123  0.299  0.416  1.0
  Ta  Ta21  1  0.123  0.701  0.084  1.0
  Ta  Ta22  1  0.589  0.500  0.750  1.0
  Ta  Ta23  1  0.877  0.299  0.916  1.0
  O  O24  1  0.639  0.905  0.580  1.0
  O  O25  1  0.360  0.566  0.408  1.0
  O  O26  1  0.885  0.908  0.088  1.0
  O  O27  1  0.640  0.434  0.592  1.0
  O  O28  1  0.138  0.730  0.242  1.0
  O  O29  1  0.887  0.571  0.425  1.0
  O  O30  1  0.361  0.905  0.080  1.0
  O  O31  1  0.360  0.434  0.092  1.0
  O  O32  1  0.639  0.095  0.920  1.0
  O  O33  1  0.361  0.095  0.420  1.0
  O  O34  1  0.615  0.741  0.254  1.0
  O  O35  1  0.385  0.741  0.754  1.0
  O  O36  1  0.113  0.571  0.925  1.0
  O  O37  1  0.138  0.270  0.258  1.0
  O  O38  1  0.615  0.259  0.246  1.0
  O  O39  1  0.115  0.092  0.912  1.0
  O  O40  1  0.862  0.730  0.742  1.0
  O  O41  1  0.887  0.429  0.075  1.0
  O  O42  1  0.640  0.566  0.908  1.0
  O  O43  1  0.115  0.908  0.588  1.0
  O  O44  1  0.113  0.429  0.575  1.0
  O  O45  1  0.885  0.092  0.412  1.0
  O  O46  1  0.385  0.259  0.746  1.0
  O  O47  1  0.862  0.270  0.758  1.0
[/CIF]
.