data_SrMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   13.46
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo3
_chemical_formula_sum   'Sr6 Mo18'
_cell_volume   566.43
_cell_formula_units_Z   6
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
  Sr  Sr18  1  0.0  0.0  0.25  1.0
  Sr  Sr19  1  0.0  0.4  0.22  1.0
  Sr  Sr20  1  0.0  0.07  0.22  1.0
  Sr  Sr21  1  0.03  0.73  0.68  1.0
  Sr  Sr22  1  0.03  0.13  0.71  1.0
  Sr  Sr23  1  0.03  0.34  0.71  1.0
  Mo  Mo0  1  0.38  0.56  0.8  1.0
  Mo  Mo1  1  0.38  0.9  0.8  1.0
  Mo  Mo2  1  0.36  0.0  0.66  1.0
  Mo  Mo3  1  0.67  0.73  0.27  1.0
  Mo  Mo4  1  0.65  0.3  0.13  1.0
  Mo  Mo5  1  0.65  0.17  0.13  1.0
  Mo  Mo6  1  0.0  0.73  0.24  1.0
  Mo  Mo7  1  0.0  0.15  0.24  1.0
  Mo  Mo8  1  0.0  0.31  0.24  1.0
  Mo  Mo9  1  0.69  0.56  0.8  1.0
  Mo  Mo10  1  0.69  0.9  0.8  1.0
  Mo  Mo11  1  0.71  0.0  0.66  1.0
  Mo  Mo12  1  0.4  0.73  0.27  1.0
  Mo  Mo13  1  0.42  0.3  0.13  1.0
  Mo  Mo14  1  0.42  0.17  0.13  1.0
  Mo  Mo15  1  0.03  0.0  0.7  1.0
  Mo  Mo16  1  0.03  0.42  0.69  1.0
  Mo  Mo17  1  0.03  0.04  0.69  1.0

data_SrMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.07
_cell_length_b   6.93
_cell_length_c   13.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo3
_chemical_formula_sum   'Sr6 Mo18'
_cell_volume   566.43
_cell_formula_units_Z   6
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
  Sr  Sr0  1  0.0  0.75  0.0  1.0
  Sr  Sr1  1  0.0  0.78  0.6  1.0
  Sr  Sr2  1  0.0  0.78  0.93  1.0
  Sr  Sr3  1  0.97  0.29  0.66  1.0
  Sr  Sr4  1  0.97  0.29  0.87  1.0
  Sr  Sr5  1  0.97  0.32  0.27  1.0
  Mo  Mo6  1  0.0  0.76  0.69  1.0
  Mo  Mo7  1  0.0  0.76  0.27  1.0
  Mo  Mo8  1  0.0  0.76  0.85  1.0
  Mo  Mo9  1  0.29  0.34  0.0  1.0
  Mo  Mo10  1  0.31  0.2  0.1  1.0
  Mo  Mo11  1  0.31  0.2  0.44  1.0
  Mo  Mo12  1  0.33  0.73  0.27  1.0
  Mo  Mo13  1  0.35  0.87  0.7  1.0
  Mo  Mo14  1  0.35  0.87  0.83  1.0
  Mo  Mo15  1  0.58  0.87  0.7  1.0
  Mo  Mo16  1  0.58  0.87  0.83  1.0
  Mo  Mo17  1  0.6  0.73  0.27  1.0
  Mo  Mo18  1  0.62  0.2  0.1  1.0
  Mo  Mo19  1  0.62  0.2  0.44  1.0
  Mo  Mo20  1  0.64  0.34  0.0  1.0
  Mo  Mo21  1  0.97  0.3  0.0  1.0
  Mo  Mo22  1  0.97  0.31  0.58  1.0
  Mo  Mo23  1  0.97  0.31  0.96  1.0

Sr Sr Sr Sr Sr Sr Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Sr Sr Sr Sr Sr Sr Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 2 o o o 1 14 o o o 2 13 o o o 3 15 - o o 3 12 o o o 3 12 o o + 3 9 - o o 3 16 - o o 3 6 o o o 3 18 o o o 3 21 o + o 3 7 o o o 4 23 o o o 5 22 o o o 6 15 o o o 7 8 o + o 7 16 o o o 8 23 o o o 8 21 o o o 8 17 o o o 9 18 o o o 9 12 + o o 10 19 o o o 10 11 o o o 11 20 o o o 12 18 o o o 16 17 o + o 17 23 + o o 17 21 + o o 19 20 o o o 21 23 o o o 
SrMo3 crystallizes in the triclinic P1 space group. There are six inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted single-bond geometry to one Sr(3), one Mo(12), one Mo(3), and one Mo(7) atom. The Sr(1)-Sr(3) bond length is 0.94 Å. The Sr(1)-Mo(12) bond length is 3.36 Å. The Sr(1)-Mo(3) bond length is 3.60 Å. The Sr(1)-Mo(7) bond length is 3.61 Å. In the second Sr site, Sr(2) is bonded in a single-bond geometry to one Mo(14), one Mo(5), and one Mo(9) atom. The Sr(2)-Mo(14) bond length is 2.93 Å. The Sr(2)-Mo(5) bond length is 2.58 Å. The Sr(2)-Mo(9) bond length is 1.17 Å. In the third Sr site, Sr(3) is bonded in a distorted single-bond geometry to one Sr(1), one Mo(15), one Mo(6), and one Mo(8) atom. The Sr(3)-Mo(15) bond length is 2.93 Å. The Sr(3)-Mo(6) bond length is 2.58 Å. The Sr(3)-Mo(8) bond length is 1.17 Å. In the fourth Sr site, Sr(4) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(10), one Mo(11), one Mo(13), one Mo(2), and two equivalent Mo(7) atoms. The Sr(4)-Mo(1) bond length is 3.20 Å. The Sr(4)-Mo(10) bond length is 3.20 Å. The Sr(4)-Mo(11) bond length is 3.20 Å. The Sr(4)-Mo(13) bond length is 3.60 Å. The Sr(4)-Mo(2) bond length is 3.20 Å. There is one shorter (3.09 Å) and one longer (3.85 Å) Sr(4)-Mo(7) bond length. In the fifth Sr site, Sr(5) is bonded in a single-bond geometry to one Mo(12), one Mo(15), one Mo(18), one Mo(3), and one Mo(6) atom. The Sr(5)-Mo(12) bond length is 2.65 Å. The Sr(5)-Mo(15) bond length is 3.76 Å. The Sr(5)-Mo(18) bond length is 1.17 Å. The Sr(5)-Mo(3) bond length is 2.65 Å. The Sr(5)-Mo(6) bond length is 3.76 Å. In the sixth Sr site, Sr(6) is bonded in a single-bond geometry to one Mo(14), one Mo(17), and one Mo(5) atom. The Sr(6)-Mo(14) bond length is 3.76 Å. The Sr(6)-Mo(17) bond length is 1.17 Å. The Sr(6)-Mo(5) bond length is 3.76 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to one Sr(4), one Mo(10), and one Mo(17) atom. The Mo(1)-Mo(10) bond length is 1.86 Å. The Mo(1)-Mo(17) bond length is 2.93 Å. In the second Mo site, Mo(2) is bonded in a 3-coordinate geometry to one Sr(4), one Mo(11), and one Mo(3) atom. The Mo(2)-Mo(11) bond length is 1.86 Å. The Mo(2)-Mo(3) bond length is 1.66 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(5), one Mo(12), one Mo(16), one Mo(18), and one Mo(2) atom. The Mo(3)-Mo(12) bond length is 2.09 Å. The Mo(3)-Mo(16) bond length is 2.00 Å. The Mo(3)-Mo(18) bond length is 2.08 Å. In the fourth Mo site, Mo(4) is bonded in a distorted linear geometry to one Mo(13) and one Mo(7) atom. The Mo(4)-Mo(13) bond length is 1.67 Å. The Mo(4)-Mo(7) bond length is 2.00 Å. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(6), one Mo(14), one Mo(6), and one Mo(9) atom. The Mo(5)-Mo(14) bond length is 1.45 Å. The Mo(5)-Mo(6) bond length is 1.71 Å. The Mo(5)-Mo(9) bond length is 2.24 Å. In the sixth Mo site, Mo(6) is bonded in a 5-coordinate geometry to one Sr(3), one Sr(5), one Mo(15), one Mo(5), and one Mo(8) atom. The Mo(6)-Mo(15) bond length is 1.45 Å. The Mo(6)-Mo(8) bond length is 2.24 Å. In the seventh Mo site, Mo(7) is bonded to one Sr(1), two equivalent Sr(4), one Mo(13), and one Mo(4) atom to form corner-sharing MoSr3Mo2 square pyramids. The Mo(7)-Mo(13) bond length is 2.42 Å. In the eighth Mo site, Mo(8) is bonded in a single-bond geometry to one Sr(3), one Mo(15), and one Mo(6) atom. The Mo(8)-Mo(15) bond length is 2.63 Å. In the ninth Mo site, Mo(9) is bonded in a single-bond geometry to one Sr(2), one Mo(14), and one Mo(5) atom. The Mo(9)-Mo(14) bond length is 2.63 Å. In the tenth Mo site, Mo(10) is bonded in a 2-coordinate geometry to one Sr(4) and one Mo(1) atom. In the eleventh Mo site, Mo(11) is bonded in a 3-coordinate geometry to one Sr(4), one Mo(12), and one Mo(2) atom. The Mo(11)-Mo(12) bond length is 1.66 Å. In the twelfth Mo site, Mo(12) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(5), one Mo(11), one Mo(16), one Mo(18), and one Mo(3) atom. The Mo(12)-Mo(16) bond length is 2.00 Å. The Mo(12)-Mo(18) bond length is 2.08 Å. In the thirteenth Mo site, Mo(13) is bonded in a 3-coordinate geometry to one Sr(4), one Mo(4), and one Mo(7) atom. In the fourteenth Mo site, Mo(14) is bonded in a 5-coordinate geometry to one Sr(2), one Sr(6), one Mo(15), one Mo(5), and one Mo(9) atom. The Mo(14)-Mo(15) bond length is 1.71 Å. In the fifteenth Mo site, Mo(15) is bonded in a 5-coordinate geometry to one Sr(3), one Sr(5), one Mo(14), one Mo(6), and one Mo(8) atom. In the sixteenth Mo site, Mo(16) is bonded in a single-bond geometry to one Mo(12), one Mo(18), and one Mo(3) atom. The Mo(16)-Mo(18) bond length is 0.56 Å. In the seventeenth Mo site, Mo(17) is bonded in a single-bond geometry to one Sr(6) and one Mo(1) atom. In the eighteenth Mo site, Mo(18) is bonded in a distorted linear geometry to one Sr(5), one Mo(12), one Mo(16), and one Mo(3) atom.