The crystal structure described by KLiHo2(MoO4)4 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(8) atoms. Ho(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(5), and one O(6) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one Li(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Ho(1), and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one Ho(1), and one Mo(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLiHo2(MoO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.897
_cell_length_c   19.632
_cell_angle_alpha   88.802
_cell_angle_beta   88.802
_cell_angle_gamma   135.107
_symmetry_Int_Tables_number   1
_cell_volume   658.174
_cell_formula_units_Z   2
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
  K  K0  1  0.531  0.469  0.250  1.0
  K  K1  1  0.469  0.531  0.750  1.0
  Li  Li2  1  0.814  0.186  0.250  1.0
  Li  Li3  1  0.186  0.814  0.750  1.0
  Ho  Ho4  1  0.648  0.353  0.033  1.0
  Ho  Ho5  1  0.352  0.647  0.967  1.0
  Ho  Ho6  1  0.647  0.352  0.467  1.0
  Ho  Ho7  1  0.353  0.648  0.533  1.0
  Mo  Mo8  1  0.918  0.043  0.091  1.0
  Mo  Mo9  1  0.082  0.957  0.909  1.0
  Mo  Mo10  1  0.957  0.082  0.409  1.0
  Mo  Mo11  1  0.043  0.918  0.591  1.0
  Mo  Mo12  1  0.231  0.747  0.148  1.0
  Mo  Mo13  1  0.769  0.253  0.852  1.0
  Mo  Mo14  1  0.253  0.769  0.352  1.0
  Mo  Mo15  1  0.747  0.231  0.648  1.0
  O  O16  1  0.665  0.006  0.042  1.0
  O  O17  1  0.335  0.994  0.958  1.0
  O  O18  1  0.994  0.335  0.458  1.0
  O  O19  1  0.006  0.665  0.542  1.0
  O  O20  1  0.490  0.768  0.173  1.0
  O  O21  1  0.510  0.232  0.827  1.0
  O  O22  1  0.232  0.510  0.327  1.0
  O  O23  1  0.768  0.490  0.673  1.0
  O  O24  1  0.721  0.760  0.463  1.0
  O  O25  1  0.279  0.240  0.537  1.0
  O  O26  1  0.240  0.279  0.037  1.0
  O  O27  1  0.760  0.721  0.963  1.0
  O  O28  1  0.438  0.919  0.434  1.0
  O  O29  1  0.562  0.081  0.566  1.0
  O  O30  1  0.081  0.562  0.066  1.0
  O  O31  1  0.919  0.438  0.934  1.0
  O  O32  1  0.800  0.983  0.330  1.0
  O  O33  1  0.200  0.017  0.670  1.0
  O  O34  1  0.017  0.200  0.170  1.0
  O  O35  1  0.983  0.800  0.830  1.0
  O  O36  1  0.720  0.812  0.601  1.0
  O  O37  1  0.280  0.188  0.399  1.0
  O  O38  1  0.188  0.280  0.899  1.0
  O  O39  1  0.812  0.720  0.101  1.0
  O  O40  1  0.401  0.100  0.132  1.0
  O  O41  1  0.599  0.900  0.868  1.0
  O  O42  1  0.900  0.599  0.368  1.0
  O  O43  1  0.100  0.401  0.632  1.0
  O  O44  1  0.435  0.029  0.286  1.0
  O  O45  1  0.565  0.971  0.714  1.0
  O  O46  1  0.971  0.565  0.214  1.0
  O  O47  1  0.029  0.435  0.786  1.0
[/CIF]
.
The crystal structure described by KLiHo2(MoO4)4 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(5) and two equivalent O(8) atoms. Ho(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(5), and one O(6) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ho(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one K(1), one Li(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one K(1), one Ho(1), and one Mo(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one K(1), one Ho(1), and one Mo(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one Li(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLiHo2(MoO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.897
_cell_length_c   19.632
_cell_angle_alpha   88.802
_cell_angle_beta   88.802
_cell_angle_gamma   135.107
_symmetry_Int_Tables_number   1
_cell_volume   658.174
_cell_formula_units_Z   2
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
  K  K0  1  0.531  0.469  0.250  1.0
  K  K1  1  0.469  0.531  0.750  1.0
  Li  Li2  1  0.814  0.186  0.250  1.0
  Li  Li3  1  0.186  0.814  0.750  1.0
  Ho  Ho4  1  0.648  0.353  0.033  1.0
  Ho  Ho5  1  0.352  0.647  0.967  1.0
  Ho  Ho6  1  0.647  0.352  0.467  1.0
  Ho  Ho7  1  0.353  0.648  0.533  1.0
  Mo  Mo8  1  0.918  0.043  0.091  1.0
  Mo  Mo9  1  0.082  0.957  0.909  1.0
  Mo  Mo10  1  0.957  0.082  0.409  1.0
  Mo  Mo11  1  0.043  0.918  0.591  1.0
  Mo  Mo12  1  0.231  0.747  0.148  1.0
  Mo  Mo13  1  0.769  0.253  0.852  1.0
  Mo  Mo14  1  0.253  0.769  0.352  1.0
  Mo  Mo15  1  0.747  0.231  0.648  1.0
  O  O16  1  0.665  0.006  0.042  1.0
  O  O17  1  0.335  0.994  0.958  1.0
  O  O18  1  0.994  0.335  0.458  1.0
  O  O19  1  0.006  0.665  0.542  1.0
  O  O20  1  0.490  0.768  0.173  1.0
  O  O21  1  0.510  0.232  0.827  1.0
  O  O22  1  0.232  0.510  0.327  1.0
  O  O23  1  0.768  0.490  0.673  1.0
  O  O24  1  0.721  0.760  0.463  1.0
  O  O25  1  0.279  0.240  0.537  1.0
  O  O26  1  0.240  0.279  0.037  1.0
  O  O27  1  0.760  0.721  0.963  1.0
  O  O28  1  0.438  0.919  0.434  1.0
  O  O29  1  0.562  0.081  0.566  1.0
  O  O30  1  0.081  0.562  0.066  1.0
  O  O31  1  0.919  0.438  0.934  1.0
  O  O32  1  0.800  0.983  0.330  1.0
  O  O33  1  0.200  0.017  0.670  1.0
  O  O34  1  0.017  0.200  0.170  1.0
  O  O35  1  0.983  0.800  0.830  1.0
  O  O36  1  0.720  0.812  0.601  1.0
  O  O37  1  0.280  0.188  0.399  1.0
  O  O38  1  0.188  0.280  0.899  1.0
  O  O39  1  0.812  0.720  0.101  1.0
  O  O40  1  0.401  0.100  0.132  1.0
  O  O41  1  0.599  0.900  0.868  1.0
  O  O42  1  0.900  0.599  0.368  1.0
  O  O43  1  0.100  0.401  0.632  1.0
  O  O44  1  0.435  0.029  0.286  1.0
  O  O45  1  0.565  0.971  0.714  1.0
  O  O46  1  0.971  0.565  0.214  1.0
  O  O47  1  0.029  0.435  0.786  1.0
[/CIF]
.