data_Er2Mo3H2Se2O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   7.17
_cell_length_c   13.96
_cell_angle_alpha   90.0
_cell_angle_beta   99.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2Mo3H2Se2O17
_chemical_formula_sum   'Er4 Mo6 H4 Se4 O34'
_cell_volume   659.83
_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
  Er  Er0  1  0.41  0.38  0.7  1.0
  Er  Er1  1  0.5  0.79  0.39  1.0
  Er  Er2  1  0.87  0.38  0.37  1.0
  Er  Er3  1  0.95  0.79  0.07  1.0
  Mo  Mo8  1  0.96  0.62  0.9  1.0
  Mo  Mo9  1  0.96  0.14  0.9  1.0
  Mo  Mo10  1  0.05  0.79  0.63  1.0
  Mo  Mo11  1  0.32  0.38  0.13  1.0
  Mo  Mo12  1  0.41  0.03  0.87  1.0
  Mo  Mo13  1  0.41  0.55  0.87  1.0
  H  H4  1  0.21  0.6  0.86  1.0
  H  H5  1  0.21  0.16  0.86  1.0
  H  H6  1  0.16  0.02  0.9  1.0
  H  H7  1  0.16  0.57  0.9  1.0
  Se  Se48  1  0.31  0.79  0.63  1.0
  Se  Se49  1  0.43  0.38  0.3  1.0
  Se  Se50  1  0.94  0.79  0.46  1.0
  Se  Se51  1  0.06  0.38  0.13  1.0
  O  O14  1  0.01  0.49  0.22  1.0
  O  O15  1  0.01  0.09  0.22  1.0
  O  O16  1  0.77  0.38  0.74  1.0
  O  O17  1  0.47  0.43  0.94  1.0
  O  O18  1  0.47  0.16  0.94  1.0
  O  O19  1  0.29  0.12  0.05  1.0
  O  O20  1  0.29  0.64  0.05  1.0
  O  O21  1  0.73  0.79  0.47  1.0
  O  O22  1  0.23  0.38  0.81  1.0
  O  O23  1  0.23  0.01  0.99  1.0
  O  O24  1  0.23  0.58  0.99  1.0
  O  O25  1  0.64  0.79  0.2  1.0
  O  O26  1  0.32  0.79  0.99  1.0
  O  O27  1  0.75  0.38  0.27  1.0
  O  O28  1  0.26  0.1  0.16  1.0
  O  O29  1  0.26  0.66  0.16  1.0
  O  O30  1  0.12  0.79  0.22  1.0
  O  O31  1  0.24  0.38  0.54  1.0
  O  O32  1  0.11  0.51  0.6  1.0
  O  O33  1  0.11  0.08  0.6  1.0
  O  O34  1  0.62  0.79  0.49  1.0
  O  O35  1  0.04  0.38  0.77  1.0
  O  O36  1  0.72  0.38  0.56  1.0
  O  O37  1  0.14  0.59  0.78  1.0
  O  O38  1  0.14  0.17  0.78  1.0
  O  O39  1  0.13  0.79  0.95  1.0
  O  O40  1  0.64  0.38  0.3  1.0
  O  O41  1  0.08  0.53  0.72  1.0
  O  O42  1  0.08  0.06  0.72  1.0
  O  O43  1  0.89  0.02  0.82  1.0
  O  O44  1  0.89  0.74  0.82  1.0
  O  O45  1  0.59  0.79  0.02  1.0
  O  O46  1  0.35  0.08  0.54  1.0
  O  O47  1  0.35  0.68  0.54  1.0

data_Er2Mo3H2Se2O17
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.68
_cell_length_b   7.17
_cell_length_c   13.96
_cell_angle_alpha   90.0
_cell_angle_beta   99.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Er2Mo3H2Se2O17
_chemical_formula_sum   'Er4 Mo6 H4 Se4 O34'
_cell_volume   659.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Er  Er0  2  0.23  0.29  0.32  1.0
  Er  Er1  2  0.32  0.71  0.01  1.0
  Mo  Mo2  2  0.14  0.29  0.75  1.0
  Mo  Mo3  2  0.23  0.47  0.48  1.0
  Mo  Mo4  2  0.23  0.95  0.48  1.0
  H  H5  2  0.03  0.07  0.48  1.0
  H  H6  2  0.03  0.52  0.48  1.0
  Se  Se7  2  0.13  0.71  0.25  1.0
  Se  Se8  2  0.24  0.29  0.92  1.0
  O  O9  2  0.05  0.49  0.61  1.0
  O  O10  2  0.05  0.92  0.61  1.0
  O  O11  2  0.05  0.29  0.43  1.0
  O  O12  2  0.06  0.29  0.16  1.0
  O  O13  2  0.08  0.01  0.78  1.0
  O  O14  2  0.08  0.58  0.78  1.0
  O  O15  2  0.1  0.03  0.67  1.0
  O  O16  2  0.1  0.56  0.67  1.0
  O  O17  2  0.14  0.71  0.61  1.0
  O  O18  2  0.17  0.59  0.16  1.0
  O  O19  2  0.17  0.99  0.16  1.0
  O  O20  2  0.29  0.07  0.56  1.0
  O  O21  2  0.29  0.34  0.56  1.0
  O  O22  2  0.41  0.71  0.64  1.0
  O  O23  2  0.44  0.71  0.11  1.0
  O  O24  2  0.46  0.29  0.91  1.0
  O  O25  2  0.46  0.71  0.82  1.0

Er Er Er Er Mo Mo Mo Mo Mo Mo H H H H Se Se Se Se O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Er2Mo3H2Se2O17 crystallizes in the triclinic P-1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 3-coordinate geometry to one O(12), one O(16), one O(17), one O(2), one O(3), and one O(9) atom. The Er(1)-O(12) bond length is 3.06 Å. The Er(1)-O(16) bond length is 2.46 Å. The Er(1)-O(17) bond length is 2.29 Å. The Er(1)-O(2) bond length is 3.08 Å. The Er(1)-O(3) bond length is 2.38 Å. The Er(1)-O(9) bond length is 2.12 Å. In the second Er site, Er(2) is bonded in a distorted single-bond geometry to one O(12), one O(14), one O(17), one O(2), and one O(8) atom. The Er(2)-O(12) bond length is 2.91 Å. The Er(2)-O(14) bond length is 1.52 Å. The Er(2)-O(17) bond length is 3.15 Å. The Er(2)-O(2) bond length is 3.20 Å. The Er(2)-O(8) bond length is 1.71 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one H(1), one O(13), one O(4), and one O(9) atom. The Mo(1)-H(1) bond length is 1.36 Å. The Mo(1)-O(13) bond length is 2.59 Å. The Mo(1)-O(4) bond length is 1.40 Å. The Mo(1)-O(9) bond length is 1.80 Å. In the second Mo site, Mo(2) is bonded in a distorted single-bond geometry to one O(13) and one O(5) atom. The Mo(2)-O(13) bond length is 2.59 Å. The Mo(2)-O(5) bond length is 1.40 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one Se(1), one Se(2), one O(15), one O(16), one O(6), and one O(7) atom. The Mo(3)-Se(1) bond length is 1.76 Å. The Mo(3)-Se(2) bond length is 2.38 Å. The Mo(3)-O(15) bond length is 2.14 Å. The Mo(3)-O(16) bond length is 2.14 Å. The Mo(3)-O(6) bond length is 2.20 Å. The Mo(3)-O(7) bond length is 2.20 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Mo(1), one H(1), and one O(11) atom. The H(1)-H(1) bond length is 0.81 Å. The H(1)-O(11) bond length is 1.19 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. The H(2)-O(10) bond length is 1.19 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Mo(3), one O(1), one O(15), one O(16), and one O(2) atom. The Se(1)-O(1) bond length is 1.57 Å. The Se(1)-O(15) bond length is 2.44 Å. The Se(1)-O(16) bond length is 2.44 Å. The Se(1)-O(2) bond length is 2.46 Å. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one Mo(3) and one O(8) atom. The Se(2)-O(8) bond length is 1.44 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Er(1), one Er(2), one Se(1), and one O(15) atom. The O(2)-O(15) bond length is 1.97 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Er(1) and one O(13) atom. The O(3)-O(13) bond length is 1.78 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mo(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mo(3), one O(10), and one O(15) atom. The O(6)-O(10) bond length is 1.19 Å. The O(6)-O(15) bond length is 1.65 Å. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Mo(3), one O(11), one O(13), and one O(16) atom. The O(7)-O(11) bond length is 0.99 Å. The O(7)-O(13) bond length is 1.39 Å. The O(7)-O(16) bond length is 1.65 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Er(2), one Se(2), and one O(14) atom. The O(8)-O(14) bond length is 0.85 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Er(1), one Mo(1), and one O(13) atom. The O(9)-O(13) bond length is 1.30 Å. In the tenth O site, O(10) is bonded in a single-bond geometry to one H(2), one O(13), and one O(6) atom. The O(10)-O(13) bond length is 1.65 Å. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one H(1), one O(13), and one O(7) atom. The O(11)-O(13) bond length is 1.65 Å. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one Er(2) atom. In the thirteenth O site, O(13) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), one O(10), one O(11), one O(3), one O(7), and one O(9) atom. The O(13)-Mo(1) bond length is 2.59 Å. The O(13)-Mo(2) bond length is 2.59 Å. The O(13)-O(3) bond length is 1.78 Å. The O(13)-O(9) bond length is 1.30 Å. In the fourteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Er(2) and one O(8) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Mo(3), one Se(1), one O(2), and one O(6) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Er(1), one Mo(3), one Se(1), one O(17), and one O(7) atom. The O(16)-O(17) bond length is 1.61 Å. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Er(1), one Er(2), and one O(16) atom. In the eighteenth O site, O(13) is bonded in a 7-coordinate geometry to one Mo(1), one Mo(2), one O(10), one O(11), one O(3), one O(7), and one O(9) atom. The O(13)-O(10) bond length is 1.65 Å. The O(13)-O(11) bond length is 1.65 Å. The O(13)-O(7) bond length is 1.39 Å.