data_AlMo3Se2ClO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   7.26
_cell_length_c   9.83
_cell_angle_alpha   106.73
_cell_angle_beta   91.96
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMo3Se2ClO8
_chemical_formula_sum   'Al2 Mo6 Se4 Cl2 O16'
_cell_volume   444.12
_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
  Al  Al0  1  0.16  0.2  0.95  1.0
  Al  Al1  1  0.62  0.21  0.37  1.0
  Mo  Mo2  1  0.84  0.62  0.0  1.0
  Mo  Mo3  1  0.76  0.23  0.76  1.0
  Mo  Mo4  1  0.42  0.39  0.32  1.0
  Mo  Mo5  1  0.82  0.18  0.34  1.0
  Mo  Mo6  1  0.99  0.19  0.07  1.0
  Mo  Mo7  1  0.34  0.6  0.72  1.0
  Se  Se8  1  0.28  0.76  0.28  1.0
  Se  Se9  1  0.5  0.52  0.35  1.0
  Se  Se10  1  0.31  0.36  0.38  1.0
  Se  Se11  1  0.52  0.17  0.99  1.0
  Cl  Cl12  1  0.42  0.64  0.35  1.0
  Cl  Cl13  1  0.4  0.68  0.1  1.0
  O  O14  1  0.72  0.58  0.15  1.0
  O  O15  1  0.65  0.55  0.77  1.0
  O  O16  1  0.13  0.74  0.67  1.0
  O  O17  1  0.15  0.12  0.8  1.0
  O  O18  1  0.4  0.86  0.52  1.0
  O  O19  1  0.45  0.48  0.3  1.0
  O  O20  1  0.12  0.76  0.17  1.0
  O  O21  1  0.22  0.77  0.06  1.0
  O  O22  1  0.35  0.03  0.2  1.0
  O  O23  1  0.15  0.76  0.47  1.0
  O  O24  1  0.69  0.97  0.88  1.0
  O  O25  1  0.15  0.51  0.59  1.0
  O  O26  1  0.71  0.23  0.5  1.0
  O  O27  1  0.47  0.64  0.82  1.0
  O  O28  1  0.09  0.72  0.45  1.0
  O  O29  1  0.66  0.78  0.75  1.0

data_AlMo3Se2ClO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.51
_cell_length_b   7.26
_cell_length_c   9.83
_cell_angle_alpha   106.73
_cell_angle_beta   91.96
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlMo3Se2ClO8
_chemical_formula_sum   'Al2 Mo6 Se4 Cl2 O16'
_cell_volume   444.12
_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
  Al  Al0  1  0.16  0.2  0.95  1.0
  Al  Al1  1  0.62  0.21  0.37  1.0
  Mo  Mo2  1  0.34  0.6  0.72  1.0
  Mo  Mo3  1  0.42  0.39  0.32  1.0
  Mo  Mo4  1  0.76  0.23  0.76  1.0
  Mo  Mo5  1  0.82  0.18  0.34  1.0
  Mo  Mo6  1  0.84  0.62  0.0  1.0
  Mo  Mo7  1  0.99  0.19  0.07  1.0
  Se  Se8  1  0.28  0.76  0.28  1.0
  Se  Se9  1  0.31  0.36  0.38  1.0
  Se  Se10  1  0.5  0.52  0.35  1.0
  Se  Se11  1  0.52  0.17  0.99  1.0
  Cl  Cl12  1  0.4  0.68  0.1  1.0
  Cl  Cl13  1  0.42  0.64  0.35  1.0
  O  O14  1  0.09  0.72  0.45  1.0
  O  O15  1  0.12  0.76  0.17  1.0
  O  O16  1  0.13  0.74  0.67  1.0
  O  O17  1  0.15  0.12  0.8  1.0
  O  O18  1  0.15  0.51  0.59  1.0
  O  O19  1  0.15  0.76  0.47  1.0
  O  O20  1  0.22  0.77  0.06  1.0
  O  O21  1  0.35  0.03  0.2  1.0
  O  O22  1  0.4  0.86  0.52  1.0
  O  O23  1  0.45  0.48  0.3  1.0
  O  O24  1  0.47  0.64  0.82  1.0
  O  O25  1  0.65  0.55  0.77  1.0
  O  O26  1  0.66  0.78  0.75  1.0
  O  O27  1  0.69  0.97  0.88  1.0
  O  O28  1  0.71  0.23  0.5  1.0
  O  O29  1  0.72  0.58  0.15  1.0

Al Al Mo Mo Mo Mo Mo Mo Se Se Se Se Cl Cl O O O O O O O O O O O O O O O O
Mo3AlSe2O8Cl crystallizes in the triclinic P1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one O(1), one O(2), and one O(7) atom. The Mo(1)-O(1) bond length is 1.68 Å. The Mo(1)-O(2) bond length is 2.49 Å. The Mo(1)-O(7) bond length is 2.39 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(11), one O(13), one O(2), and one O(4) atom. The Mo(2)-O(11) bond length is 2.51 Å. The Mo(2)-O(13) bond length is 2.54 Å. The Mo(2)-O(2) bond length is 2.41 Å. The Mo(2)-O(4) bond length is 2.75 Å. In the third Mo site, Mo(3) is bonded in a 2-coordinate geometry to one Al(2), one Se(3), and one O(6) atom. The Mo(3)-Al(2) bond length is 1.98 Å. The Mo(3)-Se(3) bond length is 0.95 Å. The Mo(3)-O(6) bond length is 0.80 Å. In the fourth Mo site, Mo(4) is bonded in a 2-coordinate geometry to one Al(2) and one O(13) atom. The Mo(4)-Al(2) bond length is 1.34 Å. The Mo(4)-O(13) bond length is 1.74 Å. In the fifth Mo site, Mo(5) is bonded in a distorted single-bond geometry to one Al(1) and one O(11) atom. The Mo(5)-Al(1) bond length is 1.66 Å. The Mo(5)-O(11) bond length is 2.75 Å. In the sixth Mo site, Mo(6) is bonded in a 3-coordinate geometry to one O(12), one O(14), one O(16), one O(2), and one O(3) atom. The Mo(6)-O(12) bond length is 1.75 Å. The Mo(6)-O(14) bond length is 1.21 Å. The Mo(6)-O(16) bond length is 2.35 Å. The Mo(6)-O(2) bond length is 2.13 Å. The Mo(6)-O(3) bond length is 1.90 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Mo(5), one Se(4), and one O(4) atom. The Al(1)-Se(4) bond length is 2.41 Å. The Al(1)-O(4) bond length is 1.38 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Mo(3), one Mo(4), one O(13), and one O(9) atom. The Al(2)-O(13) bond length is 1.44 Å. The Al(2)-O(9) bond length is 2.37 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 2-coordinate geometry to one O(5), one O(7), one Cl(1), and one Cl(2) atom. The Se(1)-O(5) bond length is 2.33 Å. The Se(1)-O(7) bond length is 1.46 Å. The Se(1)-Cl(1) bond length is 1.54 Å. The Se(1)-Cl(2) bond length is 1.92 Å. In the second Se site, Se(2) is bonded in a distorted single-bond geometry to one O(6) and one Cl(1) atom. The Se(2)-O(6) bond length is 0.63 Å. The Se(2)-Cl(1) bond length is 1.04 Å. In the third Se site, Se(3) is bonded in a single-bond geometry to one Mo(3) and one O(12) atom. The Se(3)-O(12) bond length is 2.36 Å. In the fourth Se site, Se(4) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one O(11) atom. The Se(4)-O(11) bond length is 1.94 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(6), one O(14), and one O(16) atom. The O(2)-O(14) bond length is 1.38 Å. The O(2)-O(16) bond length is 1.70 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(6) and one O(12) atom. The O(3)-O(12) bond length is 1.67 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(2) and one Al(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Se(1), one O(10), and one Cl(1) atom. The O(5)-O(10) bond length is 1.71 Å. The O(5)-Cl(1) bond length is 1.96 Å. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Mo(3) and one Se(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mo(1), one Se(1), and one O(8) atom. The O(7)-O(8) bond length is 1.27 Å. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one O(7) and one Cl(2) atom. The O(8)-Cl(2) bond length is 1.48 Å. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Al(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one O(15) and one O(5) atom. The O(10)-O(15) bond length is 0.49 Å. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(5), one Se(4), and one O(16) atom. The O(11)-O(16) bond length is 1.61 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mo(6), one Se(3), and one O(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(4), and one Al(2) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Mo(6), one O(16), and one O(2) atom. The O(14)-O(16) bond length is 1.81 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one O(10) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Mo(6), one O(11), one O(14), and one O(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Se(1), one Se(2), and one O(5) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Se(1) and one O(8) atom.