data_LaMo5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   9.14
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo5O8
_chemical_formula_sum   'La4 Mo20 O32'
_cell_volume   651.4
_cell_formula_units_Z   4
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
  La  La0  1  0.67  0.6  0.02  1.0
  La  La1  1  0.3  0.1  0.33  1.0
  La  La2  1  0.67  0.53  0.36  1.0
  La  La3  1  0.04  0.04  0.05  1.0
  Mo  Mo4  1  0.5  0.11  0.81  1.0
  Mo  Mo5  1  0.87  0.46  0.5  1.0
  Mo  Mo6  1  0.48  0.74  0.78  1.0
  Mo  Mo7  1  0.11  0.97  0.09  1.0
  Mo  Mo8  1  0.37  0.38  0.81  1.0
  Mo  Mo9  1  0.74  0.19  0.5  1.0
  Mo  Mo10  1  0.83  0.65  0.04  1.0
  Mo  Mo11  1  0.2  0.06  0.73  1.0
  Mo  Mo12  1  0.58  0.05  0.26  1.0
  Mo  Mo13  1  0.21  0.52  0.57  1.0
  Mo  Mo14  1  0.13  0.61  0.82  1.0
  Mo  Mo15  1  0.76  0.09  0.12  1.0
  Mo  Mo16  1  0.14  0.08  0.65  1.0
  Mo  Mo17  1  0.51  0.49  0.34  1.0
  Mo  Mo18  1  0.97  0.75  0.58  1.0
  Mo  Mo19  1  0.6  0.95  0.89  1.0
  Mo  Mo20  1  0.23  0.17  0.29  1.0
  Mo  Mo21  1  0.86  0.4  0.6  1.0
  Mo  Mo22  1  0.47  0.68  0.89  1.0
  Mo  Mo23  1  0.84  0.02  0.58  1.0
  O  O24  1  0.75  0.55  0.76  1.0
  O  O25  1  0.38  0.02  0.07  1.0
  O  O26  1  0.32  0.12  0.86  1.0
  O  O27  1  0.95  0.59  0.16  1.0
  O  O28  1  0.34  0.93  0.72  1.0
  O  O29  1  0.7  0.77  0.41  1.0
  O  O30  1  0.24  0.22  0.77  1.0
  O  O31  1  0.87  0.35  0.08  1.0
  O  O32  1  0.33  0.07  0.63  1.0
  O  O33  1  0.7  0.64  0.33  1.0
  O  O34  1  0.6  0.81  0.26  1.0
  O  O35  1  0.23  0.9  0.57  1.0
  O  O36  1  0.73  0.15  0.09  1.0
  O  O37  1  0.1  0.42  0.78  1.0
  O  O38  1  0.29  0.52  0.41  1.0
  O  O39  1  0.66  0.05  0.11  1.0
  O  O40  1  0.68  0.08  0.28  1.0
  O  O41  1  0.05  0.62  0.97  1.0
  O  O42  1  0.24  0.72  0.6  1.0
  O  O43  1  0.61  0.98  0.29  1.0
  O  O44  1  0.74  0.33  0.12  1.0
  O  O45  1  0.11  0.24  0.81  1.0
  O  O46  1  0.64  0.5  0.06  1.0
  O  O47  1  0.01  0.07  0.75  1.0
  O  O48  1  0.1  0.92  0.61  1.0
  O  O49  1  0.47  0.79  0.3  1.0
  O  O50  1  0.63  0.36  0.97  1.0
  O  O51  1  0.0  0.21  0.66  1.0
  O  O52  1  0.39  0.55  0.22  1.0
  O  O53  1  0.02  0.02  0.53  1.0
  O  O54  1  0.96  0.12  0.31  1.0
  O  O55  1  0.59  0.59  0.62  1.0

data_LaMo5O8
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.6
_cell_length_b   9.14
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaMo5O8
_chemical_formula_sum   'La4 Mo20 O32'
_cell_volume   651.4
_cell_formula_units_Z   4
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
  La  La0  2  0.13  0.03  0.14  1.0
  La  La1  2  0.5  0.54  0.83  1.0
  Mo  Mo2  2  0.03  0.99  0.54  1.0
  Mo  Mo3  2  0.04  0.45  0.38  1.0
  Mo  Mo4  2  0.06  0.1  0.1  1.0
  Mo  Mo5  2  0.2  0.31  0.61  1.0
  Mo  Mo6  2  0.3  0.61  0.69  1.0
  Mo  Mo7  2  0.31  0.67  0.59  1.0
  Mo  Mo8  2  0.33  0.04  0.61  1.0
  Mo  Mo9  2  0.34  0.42  0.15  1.0
  Mo  Mo10  2  0.41  0.98  0.07  1.0
  Mo  Mo11  2  0.43  0.88  0.69  1.0
  O  O12  2  0.06  0.83  0.38  1.0
  O  O13  2  0.07  0.15  0.58  1.0
  O  O14  2  0.07  0.65  0.41  1.0
  O  O15  2  0.12  0.45  0.22  1.0
  O  O16  2  0.15  0.05  0.66  1.0
  O  O17  2  0.16  1.0  0.44  1.0
  O  O18  2  0.17  0.86  0.53  1.0
  O  O19  2  0.21  0.95  0.88  1.0
  O  O20  2  0.22  0.48  0.03  1.0
  O  O21  2  0.3  0.72  0.11  1.0
  O  O22  2  0.42  0.52  0.43  1.0
  O  O23  2  0.43  0.74  0.07  1.0
  O  O24  2  0.44  0.92  0.1  1.0
  O  O25  2  0.46  0.29  0.78  1.0
  O  O26  2  0.47  0.43  0.87  1.0
  O  O27  2  0.49  0.98  0.91  1.0

La La La La Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 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
LaMo5O8 crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(7), one O(1), one O(10), and one O(11) atom. The La(1)-Mo(2) bond length is 1.81 Å. The La(1)-Mo(7) bond length is 1.26 Å. The La(1)-O(1) bond length is 2.89 Å. The La(1)-O(10) bond length is 1.06 Å. The La(1)-O(11) bond length is 3.20 Å. In the second La site, La(2) is bonded in a single-bond geometry to one Mo(4) atom. The La(2)-Mo(4) bond length is 0.82 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 1-coordinate geometry to one Mo(6), one O(3), one O(5), and one O(9) atom. The Mo(1)-Mo(6) bond length is 1.73 Å. The Mo(1)-O(3) bond length is 1.57 Å. The Mo(1)-O(5) bond length is 2.07 Å. The Mo(1)-O(9) bond length is 1.81 Å. In the second Mo site, Mo(2) is bonded in a distorted bent 120 degrees geometry to one La(1) and one Mo(3) atom. The Mo(2)-Mo(3) bond length is 1.18 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one Mo(2), one O(14), one O(5), and two equivalent O(1) atoms. The Mo(3)-O(14) bond length is 2.07 Å. The Mo(3)-O(5) bond length is 2.04 Å. There is one shorter (2.50 Å) and one longer (2.72 Å) Mo(3)-O(1) bond length. In the fourth Mo site, Mo(4) is bonded in a distorted single-bond geometry to one La(2) and one O(2) atom. The Mo(4)-O(2) bond length is 2.16 Å. In the fifth Mo site, Mo(5) is bonded in a 3-coordinate geometry to one O(14), one O(6), and one O(7) atom. The Mo(5)-O(14) bond length is 2.03 Å. The Mo(5)-O(6) bond length is 2.12 Å. The Mo(5)-O(7) bond length is 1.79 Å. In the sixth Mo site, Mo(6) is bonded in a 3-coordinate geometry to one Mo(1), one O(16), and one O(5) atom. The Mo(6)-O(16) bond length is 2.27 Å. The Mo(6)-O(5) bond length is 2.12 Å. In the seventh Mo site, Mo(7) is bonded in a 2-coordinate geometry to one La(1), one O(1), one O(15), and one O(4) atom. The Mo(7)-O(1) bond length is 2.73 Å. The Mo(7)-O(15) bond length is 2.03 Å. The Mo(7)-O(4) bond length is 1.40 Å. In the eighth Mo site, Mo(8) is bonded in a 6-coordinate geometry to one Mo(8), one O(3), one O(5), one O(7), and two equivalent O(9) atoms. The Mo(8)-Mo(8) bond length is 0.76 Å. The Mo(8)-O(3) bond length is 1.40 Å. The Mo(8)-O(5) bond length is 1.58 Å. The Mo(8)-O(7) bond length is 1.52 Å. There is one shorter (1.53 Å) and one longer (1.58 Å) Mo(8)-O(9) bond length. In the ninth Mo site, Mo(9) is bonded in a distorted L-shaped geometry to one O(13), one O(16), and one O(2) atom. The Mo(9)-O(13) bond length is 0.66 Å. The Mo(9)-O(16) bond length is 0.82 Å. The Mo(9)-O(2) bond length is 2.00 Å. In the tenth Mo site, Mo(10) is bonded in a distorted water-like geometry to one O(1), one O(14), and one O(15) atom. The Mo(10)-O(1) bond length is 2.84 Å. The Mo(10)-O(14) bond length is 1.84 Å. The Mo(10)-O(15) bond length is 1.81 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one La(1), one Mo(10), one Mo(7), two equivalent Mo(3), and one O(1) atom. The O(1)-O(1) bond length is 1.55 Å. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one Mo(9) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(8), and one O(7) atom. The O(3)-O(7) bond length is 1.26 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(7) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Mo(1), one Mo(3), one Mo(6), one Mo(8), one O(12), and one O(9) atom. The O(5)-O(12) bond length is 1.50 Å. The O(5)-O(9) bond length is 1.51 Å. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Mo(5) and one O(11) atom. The O(6)-O(11) bond length is 1.50 Å. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mo(5), one Mo(8), one O(12), and one O(3) atom. The O(7)-O(12) bond length is 1.15 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one O(11) atom. The O(8)-O(11) bond length is 1.15 Å. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mo(1), two equivalent Mo(8), and one O(5) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one La(1) and one O(11) atom. The O(10)-O(11) bond length is 1.76 Å. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one O(10), one O(13), one O(6), and one O(8) atom. The O(11)-O(13) bond length is 1.62 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one O(5) and one O(7) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Mo(9) and one O(11) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(3), and one Mo(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mo(10) and one Mo(7) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Mo(6) and one Mo(9) atom.