data_1529436 _chemical_formula_sum 'Mo2 Nd O8 Rb' _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_length_a 5.1772(1) _cell_length_b 18.7293(4) _cell_length_c 8.2474(1) _cod_data_source_file RbNdMo2O8.fcf _cod_data_source_block a loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '1/2-x, 1/2-y, 1/2+z' 3 '1/2+x, 1/2-y, -z' 4 '-x, y, 1/2-z' 5 '-x, -y, -z' 6 '1/2+x, 1/2+y, 1/2-z' 7 '1/2-x, 1/2+y, z' 8 'x, -y, 1/2+z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Rb RB 0.50000 0.2675(2) 0.25000 0.035(2) 1.00000 Uiso Nd ND 0.00000 0.0086(1) 0.25000 0.025(1) 1.00000 Uiso Mo MO 0.5214(8) 0.1014(1) 0.9791(3) 0.022(1) 1.00000 Uiso O1 O 0.733(3) 0.103(1) 0.142(3) 0.017(8) 1.00000 Uiso O2 O 0.731(3) 0.097(1) 0.817(2) 0.012(8) 1.00000 Uiso O3 O 0.261(4) 0.035(1) 0.011(5) 0.07(1) 1.00000 Uiso O4 O 0.411(4) 0.189(1) 0.979(2) 0.043(8) 1.00000 Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag RB -0.46880 1.60790 ND -3.18070 10.90790 MO -0.04830 2.73390 O 0.04920 0.03220 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 2 0 1084.1257 32.9261 0 2 1 69.4729 8.3350 1 1 0 79.7567 8.9307 0 4 0 41.7384 6.4605 1 1 1 159.7264 12.6383 0 0 2 11.4665 3.3862 0 4 1 122.5921 11.0721 1 3 0 1793.2128 42.3463 1 2 1 50.5736 7.1115 0 2 2 14.6788 3.8313 1 3 1 717.4576 26.7854 1 0 2 0.1375 0.3708 1 4 1 36.1518 6.0126 1 1 2 3774.5881 61.4377 0 6 0 618.4040 24.8677 0 4 2 4254.8096 65.2289 1 2 2 2.8518 1.6887 1 5 0 4709.9614 68.6292 0 6 1 78.9658 8.8863 1 3 2 42.4162 6.5128 1 5 1 55.4103 7.4438 1 4 2 0.0000 0.0000 0 2 3 107.7806 10.3817 2 0 0 3601.3677 60.0114 1 6 1 180.9499 13.4518 2 2 0 106.0731 10.2992 0 6 2 798.9987 28.2666 2 1 1 4.2205 2.0544 1 5 2 19.2464 4.3871 1 1 3 508.0520 22.5400 2 2 1 21.6469 4.6526 1 7 0 577.0547 24.0220 0 4 3 180.7255 13.4434 1 2 3 108.1640 10.4002 0 8 0 1775.7452 42.1396 2 3 1 118.3481 10.8788 1 7 1 242.0817 15.5590 2 4 0 198.7848 14.0991 1 3 3 33.8665 5.8195 0 8 1 726.2556 26.9491 1 6 2 0.6757 0.8220 2 0 2 20.0051 4.4727 2 4 1 102.0824 10.1036 2 1 2 1.6297 1.2766 1 4 3 23.8133 4.8799 2 2 2 16.5683 4.0704 2 3 2 0.2382 0.4880 1 8 1 173.9828 13.1903 0 6 3 35.2100 5.9338 2 5 1 0.3376 0.5810 0 0 4 4242.7334 65.1363 1 7 2 19.0118 4.3603 1 5 3 18.8897 4.3462 0 8 2 555.6060 23.5713 0 2 4 278.2962 16.6822 2 6 0 34.8578 5.9040 2 4 2 3928.9426 62.6813 2 6 1 0.0000 0.0000 1 9 0 24.8859 4.9886 1 6 3 8.9007 2.9834 1 0 4 2.0463 1.4305 1 1 4 13.7695 3.7107 1 8 2 0.1921 0.4383 2 5 2 4.6031 2.1455 0 4 4 242.6458 15.5771 1 9 1 3.7875 1.9462 1 2 4 1.3898 1.1789 2 1 3 0.1742 0.4174 0 10 0 3403.8223 58.3423 2 2 3 180.2201 13.4246 1 3 4 682.9604 26.1335 0 10 1 6.0483 2.4593 2 7 1 115.2782 10.7368 2 3 3 46.3748 6.8099 1 7 3 646.3749 25.4239 2 6 2 1158.9771 34.0438 0 8 3 99.0725 9.9535 1 4 4 0.5292 0.7274 1 9 2 2470.6814 49.7059 2 4 3 288.4814 16.9847 2 8 0 990.1443 31.4666 1 10 1 1.0171 1.0085 0 6 4 19.5287 4.4191 3 1 0 11.9846 3.4619 1 5 4 2105.2869 45.8834 0 10 2 173.4516 13.1701 2 8 1 369.0201 19.2099 2 7 2 0.0953 0.3087 1 8 3 1.8511 1.3606 2 5 3 0.0943 0.3070 3 1 1 56.3209 7.5047 3 3 0 502.6092 22.4189 3 2 1 25.1533 5.0153 1 6 4 0.2958 0.5439 3 3 1 301.6717 17.3687 0 2 5 399.1671 19.9792 1 10 2 0.2870 0.5357 1 11 0 366.7796 19.1515 2 6 3 58.7786 7.6667 2 0 4 2690.2000 51.8671 2 1 4 4.7813 2.1866 2 8 2 188.8230 13.7413 3 0 2 6.9836 2.6427 2 9 1 4.1803 2.0446 2 2 4 175.3863 13.2433 3 4 1 77.1835 8.7854 1 11 1 269.6650 16.4215 3 1 2 1531.0494 39.1286 1 9 3 73.1969 8.5555 3 2 2 1.1640 1.0789 3 5 0 1887.7552 43.4483 1 1 5 3.2823 1.8117 2 3 4 0.1136 0.3370 0 12 0 610.2443 24.7031 1 7 4 247.3589 15.7276 0 4 5 1.0418 1.0207 1 2 5 8.9330 2.9888 0 10 3 4.5670 2.1371 0 8 4 708.4713 26.6171 3 3 2 39.6391 6.2960 2 7 3 49.5606 7.0399 3 5 1 19.1027 4.3707 0 12 1 382.6535 19.5615 2 4 4 23.2098 4.8177 1 3 5 657.0708 25.6334 2 10 0 968.1926 31.1158 2 9 2 2.8915 1.7004 3 4 2 11.6821 3.4179 1 11 2 671.3609 25.9106 2 10 1 3.2993 1.8164 1 4 5 10.3173 3.2121 3 6 1 28.6728 5.3547 1 10 3 0.1593 0.3992 1 8 4 1.6437 1.2821 2 5 4 12.4401 3.5271 1 12 1 12.2700 3.5029 2 8 3 17.6171 4.1973 3 5 2 8.5732 2.9280 0 12 2 260.2863 16.1334 0 6 5 113.6503 10.6607 3 1 3 218.4798 14.7811 3 7 0 171.2263 13.0853 1 5 5 20.9446 4.5765 3 2 3 208.0087 14.4225 2 6 4 106.2883 10.3096 3 7 1 81.0660 9.0037 2 10 2 320.4693 17.9017 3 3 3 6.5833 2.5658 3 6 2 7.5454 2.7469 1 9 4 86.1600 9.2822 1 12 2 0.7400 0.8602 1 6 5 8.3546 2.8904 2 11 1 0.0000 0.0000 2 9 3 0.3884 0.6232 3 4 3 188.3211 13.7230 1 11 3 51.7353 7.1927 1 13 0 1099.1252 33.1531 2 1 5 2.4789 1.5745 0 10 4 746.7401 27.3265 2 7 4 0.0065 0.0807 2 2 5 170.0032 13.0385 0 0 6 14.8423 3.8526 3 8 1 13.5506 3.6811 1 13 1 149.8482 12.2413 3 7 2 18.2833 4.2759 3 5 3 7.7022 2.7753 0 2 6 11.8999 3.4496 2 3 5 35.9372 5.9948 0 12 3 732.4336 27.0635 1 7 5 1.1758 1.0844 0 8 5 767.9978 27.7128 2 11 2 0.4101 0.6404 1 10 4 1.5680 1.2522 0 14 0 377.3396 19.4252 2 12 0 407.9892 20.1987 2 4 5 0.2975 0.5454 1 0 6 42.2592 6.5007 2 10 3 4.6616 2.1591 3 9 0 24.9396 4.9940 2 8 4 784.6776 28.0121 1 1 6 885.6776 29.7603 3 6 3 70.0511 8.3697 3 0 4 23.5018 4.8479 0 14 1 6.9505 2.6364 3 1 4 11.0309 3.3213 2 12 1 209.9401 14.4893 0 4 6 1390.1683 37.2850 3 8 2 5.4108 2.3261 1 13 2 94.2748 9.7095 1 2 6 10.4422 3.2314 1 12 3 25.4771 5.0475 3 9 1 5.5064 2.3466 3 2 4 6.1823 2.4864 1 8 5 23.1337 4.8098 2 5 5 0.0464 0.2155 1 3 6 57.1938 7.5627 3 3 4 353.7932 18.8094 4 0 0 2376.8086 48.7525 3 7 3 374.6060 19.3547 4 2 0 269.8495 16.4271 1 14 1 18.4694 4.2976 1 4 6 26.8250 5.1793 4 1 1 12.6633 3.5586 2 9 4 4.6365 2.1533 3 4 4 23.7771 4.8762 1 11 4 120.9681 10.9986 0 14 2 916.4868 30.2735 2 12 2 62.9516 7.9342 2 6 5 44.4720 6.6687 4 2 1 7.6584 2.7674 3 9 2 1360.9276 36.8908 2 11 3 4.0676 2.0168 0 6 6 400.8493 20.0212 3 10 1 12.6667 3.5590 1 9 5 38.9098 6.2378 4 3 1 120.7766 10.9898 1 5 6 27.2459 5.2198 3 5 4 1301.5308 36.0767 4 4 0 15.5665 3.9454 2 13 1 29.5269 5.4339 0 12 4 270.7875 16.4556 3 8 3 99.2804 9.9640 1 13 3 3.5128 1.8743 0 10 5 2.1469 1.4652 1 14 2 0.1804 0.4247 4 0 2 33.9049 5.8228 2 7 5 29.0790 5.3925 4 4 1 17.7523 4.2134 4 1 2 5.3846 2.3205 4 2 2 10.2333 3.1990 1 6 6 22.1637 4.7078 2 10 4 805.1140 28.3745 3 6 4 30.1057 5.4869 2 0 6 164.8657 12.8400 1 15 0 567.6370 23.8251 3 10 2 6.1279 2.4755 3 11 0 80.1110 8.9505 2 1 6 11.8704 3.4453 4 3 2 0.5502 0.7417 4 5 1 0.1385 0.3721 1 12 4 1.5598 1.2489 2 13 2 0.0058 0.0760 2 2 6 34.9215 5.9094 1 10 5 0.8984 0.9478 0 14 3 22.6090 4.7549 2 12 3 657.3286 25.6384 1 15 1 86.3200 9.2909 3 11 1 155.0362 12.4514 3 9 3 41.8104 6.4661 2 8 5 444.7251 21.0885 4 6 0 127.5752 11.2949 4 4 2 950.4361 30.8291 2 3 6 0.2167 0.4655 3 1 5 0.2677 0.5174 1 7 6 23.7970 4.8782 2 14 0 12.1005 3.4786 3 7 4 146.0999 12.0872 0 8 6 177.1416 13.3095 4 6 1 3.9766 1.9941 3 2 5 23.2500 4.8218 2 14 1 7.4763 2.7343 2 4 6 856.1809 29.2606 4 5 2 10.0472 3.1697 1 14 3 1.6366 1.2793 3 3 5 411.6265 20.2886 2 11 4 0.7884 0.8879 0 16 0 127.1627 11.2766 0 2 7 313.4618 17.7049 4 1 3 30.2114 5.4965 1 15 2 243.6995 15.6109 3 11 2 344.6504 18.5648 4 2 3 18.5393 4.3057 0 16 1 364.7584 19.0986 2 9 5 1.9525 1.3973 3 4 5 18.7575 4.3310 1 8 6 5.1369 2.2665 2 5 6 28.5649 5.3446 1 11 5 321.0503 17.9179 4 7 1 81.4545 9.0252 3 10 3 5.8249 2.4135 3 8 4 5.5047 2.3462 1 13 4 727.9982 26.9814 4 3 3 151.3564 12.3027 4 6 2 374.4748 19.3514 1 1 7 306.0463 17.4942 3 12 1 18.1887 4.2648 2 13 3 9.1640 3.0272 0 4 7 189.5008 13.7659 2 14 2 569.2415 23.8588 1 2 7 5.1671 2.2731 3 5 5 9.6779 3.1109 4 4 3 80.4880 8.9715 0 12 5 2.3287 1.5260 4 8 0 457.6582 21.3929 2 6 6 177.9214 13.3387 1 16 1 8.1373 2.8526 1 3 7 31.8577 5.6443 0 16 2 400.0466 20.0012 0 14 4 32.4473 5.6963 4 8 1 181.3902 13.4681 2 12 4 284.2956 16.8611 4 7 2 0.1070 0.3272 1 9 6 881.7507 29.6943 4 5 3 0.1067 0.3267 2 10 5 2.7220 1.6498 3 9 4 16.1501 4.0187 1 4 7 2.7340 1.6535 3 12 2 0.0196 0.1400 2 15 1 0.4038 0.6354 3 6 5 11.1432 3.3381 1 15 3 83.3977 9.1322 3 11 3 15.4220 3.9271 0 10 6 59.6329 7.7222 1 12 5 2.8857 1.6987 3 13 0 442.8228 21.0434 2 7 6 0.4560 0.6752 0 6 7 108.0398 10.3942 1 16 2 0.5844 0.7645 1 5 7 0.9848 0.9924 1 14 4 0.2795 0.5287 4 6 3 17.3148 4.1611 4 0 4 1324.5730 36.3947 3 13 1 114.3960 10.6956 4 1 4 20.4626 4.5236 4 8 2 69.1027 8.3128 2 14 3 28.9705 5.3824 4 9 1 10.2052 3.1946 3 7 5 1.2418 1.1143 4 2 4 162.8495 12.7613 2 15 2 3.0788 1.7547 1 10 6 21.8494 4.6743 3 10 4 2.4853 1.5765 4 3 4 0.5826 0.7633 1 6 7 10.3931 3.2238 2 8 6 130.0475 11.4038 1 17 0 255.3416 15.9794 2 11 5 4.3957 2.0966 0 16 3 134.7563 11.6085 3 0 6 0.5954 0.7716 2 13 4 0.2445 0.4945 3 1 6 444.7774 21.0897 4 7 3 116.8797 10.8111 2 1 7 1.4109 1.1878 1 17 1 91.5775 9.5696 3 13 2 83.8777 9.1585 3 2 6 0.9187 0.9585 4 4 4 78.1855 8.8423 3 12 3 86.7082 9.3117 2 16 0 2.3969 1.5482 2 2 7 127.1158 11.2746 4 10 0 643.6116 25.3695 3 8 5 8.3675 2.8927 1 13 5 291.9486 17.0865 4 9 2 5.7284 2.3934 3 3 6 55.0206 7.4176 2 16 1 333.0276 18.2490 2 3 7 10.6779 3.2677 4 10 1 2.9074 1.7051 1 7 7 417.2935 20.4278 1 16 3 0.6241 0.7900 0 8 7 35.9935 5.9995 4 5 4 29.9341 5.4712 3 14 1 8.5733 2.9280 2 9 6 11.4299 3.3808 3 4 6 3.6846 1.9195 1 11 6 212.7652 14.5865 4 8 3 32.7264 5.7207 1 15 4 314.7501 17.7412 2 4 7 141.3476 11.8890 3 11 4 67.5793 8.2207 1 17 2 110.9662 10.5340 2 15 3 0.0885 0.2975 0 18 0 189.2063 13.7552 0 14 5 8.9567 2.9928 2 12 5 11.3925 3.3753 3 9 5 8.5877 2.9305 4 6 4 11.1829 3.3441 5 1 0 6.6847 2.5855 3 5 6 16.2484 4.0309 2 16 2 306.9503 17.5200 0 18 1 45.2036 6.7234 0 12 6 61.6441 7.8514 1 8 7 12.1419 3.4845 4 10 2 26.4417 5.1422 2 5 7 0.0007 0.0257 0 0 8 734.6094 27.1037 2 14 4 43.6577 6.6074 3 13 3 1.3269 1.1519 5 1 1 6.1430 2.4785 0 2 8 20.5496 4.5332 3 14 2 1.7725 1.3313 4 11 1 31.5576 5.6176 5 3 0 261.4140 16.1683 5 2 1 193.6336 13.9152 4 9 3 29.1268 5.3969 2 10 6 15.8461 3.9807 1 14 5 9.8710 3.1418 0 16 4 12.7069 3.5647 4 1 5 5.7029 2.3881 3 6 6 2.1487 1.4658 4 7 4 0.0000 0.0000 2 6 7 0.0000 0.0000 5 3 1 5.4468 2.3338 1 18 1 7.5983 2.7565 4 2 5 45.9179 6.7763 1 12 6 0.8740 0.9349 3 15 0 223.1265 14.9374 1 0 8 0.6148 0.7841 1 1 8 41.9023 6.4732 3 12 4 4.9507 2.2250 0 18 2 10.1567 3.1870 0 4 8 229.6512 15.1542 0 0 0 1084.1257 32.9261