The crystal structure described by LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom to form distorted OLiHo2Ta2 trigonal bipyramids that share corners with three equivalent O(1)LiHo2Ta2 trigonal bipyramids, edges with four equivalent O(2)Ho2Ta2 tetrahedra, and  an edgeedge with one O(1)LiHo2Ta2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom to form distorted OHo2Ta2 tetrahedra that share corners with four equivalent O(2)Ho2Ta2 tetrahedra and edges with four equivalent O(1)LiHo2Ta2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom. is represented by the CIF file [CIF]
data_LiHo2Ta2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   5.374
_cell_length_c   6.474
_cell_angle_alpha   110.150
_cell_angle_beta   109.485
_cell_angle_gamma   100.012
_symmetry_Int_Tables_number   1
_cell_volume   152.913
_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  0.916  0.666  0.332  1.0
  Ho  Ho1  1  0.379  0.629  0.257  1.0
  Ho  Ho2  1  0.609  0.359  0.717  1.0
  Ta  Ta3  1  0.840  0.090  0.180  1.0
  Ta  Ta4  1  0.165  0.915  0.829  1.0
  O  O5  1  0.003  0.772  0.062  1.0
  O  O6  1  0.558  0.290  0.062  1.0
  O  O7  1  0.989  0.211  0.937  1.0
  O  O8  1  0.448  0.726  0.937  1.0
  O  O9  1  0.214  0.351  0.416  1.0
  O  O10  1  0.702  0.065  0.416  1.0
  O  O11  1  0.796  0.653  0.577  1.0
  O  O12  1  0.281  0.925  0.577  1.0
[/CIF]
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The crystal structure described by LiHo2Ta2O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ho site, Ho(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom to form distorted OLiHo2Ta2 trigonal bipyramids that share corners with three equivalent O(1)LiHo2Ta2 trigonal bipyramids, edges with four equivalent O(2)Ho2Ta2 tetrahedra, and  an edgeedge with one O(1)LiHo2Ta2 trigonal bipyramid. In the second O site, O(2) is bonded to one Ho(1), one Ho(2), one Ta(1), and one Ta(2) atom to form distorted OHo2Ta2 tetrahedra that share corners with four equivalent O(2)Ho2Ta2 tetrahedra and edges with four equivalent O(1)LiHo2Ta2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Ho(1), one Ho(2), and one Ta(2) atom. is represented by the CIF file [CIF]
data_LiHo2Ta2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   5.374
_cell_length_c   6.474
_cell_angle_alpha   110.150
_cell_angle_beta   109.485
_cell_angle_gamma   100.012
_symmetry_Int_Tables_number   1
_cell_volume   152.913
_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  0.916  0.666  0.332  1.0
  Ho  Ho1  1  0.379  0.629  0.257  1.0
  Ho  Ho2  1  0.609  0.359  0.717  1.0
  Ta  Ta3  1  0.840  0.090  0.180  1.0
  Ta  Ta4  1  0.165  0.915  0.829  1.0
  O  O5  1  0.003  0.772  0.062  1.0
  O  O6  1  0.558  0.290  0.062  1.0
  O  O7  1  0.989  0.211  0.937  1.0
  O  O8  1  0.448  0.726  0.937  1.0
  O  O9  1  0.214  0.351  0.416  1.0
  O  O10  1  0.702  0.065  0.416  1.0
  O  O11  1  0.796  0.653  0.577  1.0
  O  O12  1  0.281  0.925  0.577  1.0
[/CIF]
.