The material described by LiHo4La4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ho(2)O6 octahedra,  a cornercorner with one Ho(3)O6 octahedra,  a cornercorner with one Ho(4)O6 octahedra,  an edgeedge with one Ho(2)O6 octahedra, and  a faceface with one Ho(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-59°. There are four inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second Ho site, Ho(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form HoO6 octahedra that share corners with two equivalent Ho(1)O6 octahedra, corners with four equivalent Ho(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the third Ho site, Ho(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form HoO6 octahedra that share corners with two equivalent Ho(4)O6 octahedra, corners with four equivalent Ho(1)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. In the fourth Ho site, Ho(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted HoO6 octahedra that share corners with two equivalent Ho(3)O6 octahedra, corners with four equivalent Ho(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a faceface with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), one Ho(2), one La(2), and one La(4) atom to form distorted corner-sharing OLa2Ho2 tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Ho(2), one Ho(4), and one La(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(3), one La(2), and one La(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ho(2), one Ho(4), and one La(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(2), and one La(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ho(3), one Ho(4), one La(1), and one La(3) atom. In the seventh O site, O(7) is bonded to one Ho(3), one Ho(4), one La(2), and one La(4) atom to form distorted corner-sharing OLa2Ho2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(2), one La(3), and one La(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(2), and one La(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(3), and one La(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ho(2), one Ho(4), one La(1), one La(3), and one La(4) atom. In the twelfth O site, O(12) is bonded to one Ho(1), one Ho(2), one La(1), and one La(3) atom to form distorted corner-sharing OLa2Ho2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiLa4Ho4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   8.584
_cell_length_c   5.931
_cell_angle_alpha   92.132
_cell_angle_beta   90.077
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   313.835
_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  0.385  0.445  0.353  1.0
  La  La1  1  0.055  0.256  0.994  1.0
  La  La2  1  0.441  0.770  0.489  1.0
  La  La3  1  0.579  0.206  0.519  1.0
  La  La4  1  0.950  0.754  0.017  1.0
  Ho  Ho5  1  0.008  0.999  0.507  1.0
  Ho  Ho6  1  0.973  0.506  0.499  1.0
  Ho  Ho7  1  0.504  0.004  0.011  1.0
  Ho  Ho8  1  0.503  0.506  0.958  1.0
  O  O9  1  0.053  0.750  0.633  1.0
  O  O10  1  0.182  0.557  0.185  1.0
  O  O11  1  0.204  0.927  0.198  1.0
  O  O12  1  0.312  0.433  0.657  1.0
  O  O13  1  0.321  0.050  0.693  1.0
  O  O14  1  0.433  0.265  0.139  1.0
  O  O15  1  0.565  0.751  0.871  1.0
  O  O16  1  0.696  0.941  0.319  1.0
  O  O17  1  0.666  0.567  0.310  1.0
  O  O18  1  0.813  0.068  0.824  1.0
  O  O19  1  0.816  0.434  0.813  1.0
  O  O20  1  0.947  0.248  0.374  1.0
[/CIF]
.
The material described by LiHo4La4O12 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Ho(2)O6 octahedra,  a cornercorner with one Ho(3)O6 octahedra,  a cornercorner with one Ho(4)O6 octahedra,  an edgeedge with one Ho(2)O6 octahedra, and  a faceface with one Ho(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-59°. There are four inequivalent Ho sites. In the first Ho site, Ho(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second Ho site, Ho(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form HoO6 octahedra that share corners with two equivalent Ho(1)O6 octahedra, corners with four equivalent Ho(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the third Ho site, Ho(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form HoO6 octahedra that share corners with two equivalent Ho(4)O6 octahedra, corners with four equivalent Ho(1)O6 octahedra, and  a cornercorner with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-50°. In the fourth Ho site, Ho(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form distorted HoO6 octahedra that share corners with two equivalent Ho(3)O6 octahedra, corners with four equivalent Ho(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a faceface with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(12), one O(5), and one O(6) atom. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ho(1), one Ho(2), one La(2), and one La(4) atom to form distorted corner-sharing OLa2Ho2 tetrahedra. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Li(1), one Ho(2), one Ho(4), and one La(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ho(1), one Ho(3), one La(2), and one La(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ho(2), one Ho(4), and one La(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(2), and one La(3) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(1), one Ho(3), one Ho(4), one La(1), and one La(3) atom. In the seventh O site, O(7) is bonded to one Ho(3), one Ho(4), one La(2), and one La(4) atom to form distorted corner-sharing OLa2Ho2 trigonal pyramids. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(2), one La(3), and one La(4) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Ho(2), one Ho(4), one La(2), and one La(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ho(1), one Ho(3), one La(1), one La(3), and one La(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ho(2), one Ho(4), one La(1), one La(3), and one La(4) atom. In the twelfth O site, O(12) is bonded to one Ho(1), one Ho(2), one La(1), and one La(3) atom to form distorted corner-sharing OLa2Ho2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiLa4Ho4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   8.584
_cell_length_c   5.931
_cell_angle_alpha   92.132
_cell_angle_beta   90.077
_cell_angle_gamma   90.117
_symmetry_Int_Tables_number   1
_cell_volume   313.835
_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  0.385  0.445  0.353  1.0
  La  La1  1  0.055  0.256  0.994  1.0
  La  La2  1  0.441  0.770  0.489  1.0
  La  La3  1  0.579  0.206  0.519  1.0
  La  La4  1  0.950  0.754  0.017  1.0
  Ho  Ho5  1  0.008  0.999  0.507  1.0
  Ho  Ho6  1  0.973  0.506  0.499  1.0
  Ho  Ho7  1  0.504  0.004  0.011  1.0
  Ho  Ho8  1  0.503  0.506  0.958  1.0
  O  O9  1  0.053  0.750  0.633  1.0
  O  O10  1  0.182  0.557  0.185  1.0
  O  O11  1  0.204  0.927  0.198  1.0
  O  O12  1  0.312  0.433  0.657  1.0
  O  O13  1  0.321  0.050  0.693  1.0
  O  O14  1  0.433  0.265  0.139  1.0
  O  O15  1  0.565  0.751  0.871  1.0
  O  O16  1  0.696  0.941  0.319  1.0
  O  O17  1  0.666  0.567  0.310  1.0
  O  O18  1  0.813  0.068  0.824  1.0
  O  O19  1  0.816  0.434  0.813  1.0
  O  O20  1  0.947  0.248  0.374  1.0
[/CIF]
.