#------------------------------------------------------------------------------ #$Date: 2024-04-06 02:44:30 +0300 (Sat, 06 Apr 2024) $ #$Revision: 291128 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300738.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300738 loop_ _publ_author_name 'Shtender, Vitalii' 'Cedervall, Johan' 'Ek, Gustav' 'Zlotea, Claudia' 'Andersson, Mikael S.' 'Manuel, Pascal' 'Sahlberg, Martin' 'H\"aussermann, Ulrich' _publ_section_title ; Revisiting the hydrogenation behavior of NdGa and its hydride phases ; _journal_coeditor_code NB5371 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 248 _journal_page_last 257 _journal_paper_doi 10.1107/S1600576724000554 _journal_volume 57 _journal_year 2024 _chemical_formula_sum 'Ga Nd' _chemical_formula_weight 213.96 _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _atom_sites_solution_primary 10 _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.1600(3) _cell_length_b 12.0374(9) _cell_length_c 4.1825(3) _cell_measurement_reflns_used 1779 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 32.069 _cell_measurement_theta_min 3.385 _cell_volume 209.44(3) _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0289 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1779 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.069 _diffrn_reflns_theta_min 3.385 _exptl_absorpt_coefficient_mu 36.860 _exptl_absorpt_correction_T_max 0.698 _exptl_absorpt_correction_T_min 0.641 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_density_diffrn 6.785 _exptl_crystal_description needle _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.582 _refine_diff_density_min -1.936 _refine_diff_density_rms 0.404 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.251 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 9 _refine_ls_number_reflns 227 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.251 _refine_ls_R_factor_all 0.0179 _refine_ls_R_factor_gt 0.0156 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+2.3378P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0308 _refine_ls_wR_factor_ref 0.0317 _reflns_Friedel_coverage 0.000 _reflns_number_gt 214 _reflns_number_total 227 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5371sup1.cif _cod_data_source_block NdGaH1.1 _cod_depositor_comments 'Adding full bibliography for 2300736--2300740.cif.' _cod_database_code 2300738 _cod_database_fobs_code 2300738 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL NdGaH1p1_0m_a.res in Cmcm NdGaH1p1_0m_a.res created by SHELXL-2019/1 at 21:04:27 on 25-May-2023 REM Old TITL NdGaH1p1_0m in Cmcm REM SHELXT solution in Cmcm: R1 0.027, Rweak 0.002, Alpha 0.001 REM 1.004 for 7 systematic absences, Orientation as input REM Formula found by SHELXT: Ga Nd CELL 0.71073 4.1600 12.0374 4.1825 90.000 90.000 90.000 ZERR 4.000 0.0003 0.0009 0.0003 0.000 0.000 0.000 LATT 7 SYMM -X, -Y, 1/2+Z SYMM -X, Y, 1/2-Z SYMM X, -Y, -Z SFAC GA ND UNIT 4 4 TEMP 23.000 L.S. 10 acta LIST 4 FMAP 2 PLAN 20 WGHT 0.000000 2.337800 FVAR 0.35592 ND1 2 0.000000 0.345235 0.250000 10.25000 0.00601 0.00945 = 0.00575 0.00000 0.00000 0.00000 GA2 1 0.000000 0.056985 0.250000 10.25000 0.01398 0.01038 = 0.00555 0.00000 0.00000 0.00000 HKLF 4 REM NdGaH1p1_0m_a.res in Cmcm REM wR2 = 0.0317, GooF = S = 1.251, Restrained GooF = 1.251 for all data REM R1 = 0.0156 for 214 Fo > 4sig(Fo) and 0.0179 for all 227 data REM 9 parameters refined using 0 restraints END WGHT 0.0000 2.3378 REM Highest difference peak 1.582, deepest hole -1.936, 1-sigma level 0.404 Q1 1 0.3092 0.0584 0.2500 10.50000 0.05 1.58 Q2 1 0.0000 0.4424 0.2500 10.25000 0.05 1.57 Q3 1 0.0000 0.3296 -0.2500 10.25000 0.05 1.50 Q4 1 0.0000 0.2135 0.2500 10.25000 0.05 1.27 Q5 1 0.0000 0.0619 0.5340 10.50000 0.05 1.26 Q6 1 0.0000 0.2302 0.6746 10.50000 0.05 1.21 Q7 1 0.2065 0.2812 0.4748 11.00000 0.05 1.18 Q8 1 0.1963 0.1165 0.2500 10.50000 0.05 1.17 Q9 1 0.0000 0.0081 0.3488 10.50000 0.05 1.15 Q10 1 0.0000 0.5000 0.5000 10.25000 0.05 1.15 Q11 1 0.0000 -0.1028 0.2500 10.25000 0.05 1.14 Q12 1 0.3019 0.2814 0.2500 10.50000 0.05 1.11 Q13 1 -0.3997 -0.0018 0.2500 10.50000 0.05 1.11 Q14 1 0.1014 0.4021 0.2500 10.50000 0.05 1.11 Q15 1 0.4170 0.3302 0.2500 10.50000 0.05 1.10 Q16 1 0.0000 0.2586 0.4781 10.50000 0.05 1.07 Q17 1 0.1250 0.1696 0.2500 10.50000 0.05 1.03 Q18 1 0.2962 0.3424 0.5268 11.00000 0.05 1.00 Q19 1 0.0000 0.1776 0.4492 10.50000 0.05 1.00 Q20 1 0.2054 0.3254 0.2500 10.50000 0.05 0.99 ; _shelx_res_checksum 55015 _shelx_hkl_file ; -2 0 0 9179.38 267.37 -2 0 0 9304.57 264.87 2 0 0 9070.59 270.97 2 0 0 9318.07 267.47 2 0 0 9009.40 264.67 2 0 0 8902.31 268.97 -2 0 0 9036.50 268.37 -4 0 0 3659.33 109.09 -4 0 0 3790.82 120.79 -6 0 0 1378.16 42.80 -6 0 0 1374.96 60.49 -1 -1 0 36.30 1.80 1 -1 0 36.60 3.90 1 -1 0 33.80 5.60 1 1 0 26.80 3.20 -1 -1 0 38.80 4.10 -1 1 0 36.30 3.70 -1 -1 0 34.00 4.00 -1 1 0 29.00 4.10 -3 1 0 35.20 8.10 -3 1 0 42.20 3.10 -3 -1 0 57.39 5.20 3 1 0 43.10 5.30 3 -1 0 42.20 5.70 3 -1 0 44.20 11.00 -3 -1 0 42.70 3.10 -3 1 0 51.49 6.40 -3 -1 0 52.59 8.50 -3 -1 0 39.90 5.50 -5 -1 0 52.49 13.60 -5 1 0 50.89 4.40 -5 -1 0 57.99 4.70 -5 1 0 53.59 13.40 0 -2 0 -1.20 1.70 0 -2 0 1.10 4.40 0 -2 0 0.20 3.00 0 -2 0 3.10 0.90 0 2 0 4.40 4.30 -2 -2 0 2.00 3.30 -2 -2 0 -1.80 2.90 2 -2 0 0.20 1.10 2 -2 0 2.60 6.00 -2 2 0 -0.80 3.40 -2 2 0 -1.10 3.80 2 -2 0 8.30 3.80 -2 -2 0 -0.50 1.00 -2 2 0 -0.10 2.80 2 2 0 2.70 2.40 -4 2 0 3.60 7.40 -4 2 0 5.30 2.30 -4 -2 0 7.30 2.20 -4 -2 0 9.20 7.80 -6 2 0 17.60 13.80 -6 2 0 8.70 3.20 -6 -2 0 16.70 3.70 -1 -3 0 7237.48 215.68 1 -3 0 7213.08 217.38 -1 3 0 7517.15 215.88 1 -3 0 7050.49 217.08 1 -3 0 7200.68 216.38 -1 3 0 7085.09 216.88 -1 -3 0 7687.03 215.28 -1 -3 0 7617.14 218.68 1 3 0 7527.15 214.88 -3 3 0 3653.73 107.39 -3 -3 0 3550.74 104.29 3 -3 0 3568.94 110.79 -3 -3 0 3639.24 110.39 3 -3 0 3539.25 117.99 -3 -3 0 3564.24 111.29 -3 3 0 3426.76 113.69 -3 3 0 3516.05 111.69 -5 3 0 1590.54 63.49 -5 3 0 1463.35 46.20 -5 -3 0 1481.85 46.50 0 -4 0 1990.10 67.09 0 4 0 2084.69 67.29 0 -4 0 2120.39 67.69 0 -4 0 2196.28 64.09 0 -4 0 2206.38 61.99 0 4 0 2031.40 66.29 2 -4 0 1429.26 52.19 -2 -4 0 1458.45 45.50 2 -4 0 1407.56 49.10 -2 4 0 1373.46 49.50 2 4 0 1384.06 45.20 -2 -4 0 1398.16 47.10 -2 -4 0 1427.26 42.60 -2 4 0 1503.55 47.00 2 -4 0 1399.76 47.90 -4 4 0 694.13 23.30 4 -4 0 680.13 40.70 -4 4 0 736.73 35.80 -4 -4 0 701.23 23.10 -4 -4 0 702.53 30.60 -1 -5 0 261.17 10.70 -1 -5 0 271.17 16.30 -1 -5 0 266.17 9.60 1 -5 0 239.78 15.00 1 -5 0 267.77 16.50 1 -5 0 270.37 15.20 -1 5 0 253.97 15.70 -1 -5 0 273.77 15.50 -1 5 0 277.17 15.10 1 5 0 272.77 14.50 -3 -5 0 140.59 10.40 -3 5 0 125.39 15.30 3 -5 0 146.89 18.00 -3 5 0 139.69 13.80 3 -5 0 134.19 12.00 -3 -5 0 134.59 6.60 -5 -5 0 48.60 5.10 -5 5 0 50.79 14.90 -5 5 0 50.79 5.10 0 6 0 1382.06 49.90 0 -6 0 1396.26 45.40 0 -6 0 1452.25 42.40 0 -6 0 1352.06 50.19 0 -6 0 1341.97 49.80 0 6 0 1444.86 49.50 -2 -6 0 1082.79 35.00 2 -6 0 986.70 40.20 2 -6 0 1076.89 43.10 -2 6 0 1071.99 38.80 -2 -6 0 1057.49 32.80 2 -6 0 1034.70 41.00 2 6 0 1056.29 37.20 -2 6 0 1029.60 42.00 -2 -6 0 1060.69 39.60 -4 6 0 569.64 34.10 -4 -6 0 627.94 21.90 4 -6 0 617.24 38.50 -4 6 0 655.43 34.10 4 -6 0 711.43 34.30 1 -7 0 4611.04 148.89 -1 -7 0 4710.43 147.99 -1 -7 0 4860.91 141.09 1 -7 0 4859.71 149.39 -1 -7 0 4989.60 148.89 -1 7 0 4374.56 146.19 -1 7 0 4679.83 148.89 -1 -7 0 4758.22 139.19 1 -7 0 4743.53 146.19 1 7 0 4880.81 146.09 3 -7 0 2833.32 91.89 -3 7 0 2788.02 93.99 -3 7 0 2426.76 89.99 3 -7 0 2548.45 94.69 -3 -7 0 2736.13 80.09 -5 7 0 1197.38 55.29 -5 7 0 1200.38 39.20 5 -7 0 1131.09 61.79 -5 -7 0 1212.28 39.10 0 -8 0 455.85 25.40 0 -8 0 473.35 20.50 0 -8 0 520.55 27.60 0 -8 0 477.25 16.70 0 8 0 496.55 26.00 2 8 0 309.87 18.60 2 -8 0 313.07 20.80 -2 -8 0 329.77 16.10 -2 -8 0 302.97 12.20 2 -8 0 311.97 21.70 -2 -8 0 299.07 20.20 -2 8 0 300.47 23.10 -4 8 0 109.39 19.00 -4 -8 0 116.19 8.00 -4 8 0 115.09 16.90 4 -8 0 112.19 21.40 4 -8 0 113.79 15.50 -1 9 0 183.28 21.40 1 -9 0 180.08 15.50 -1 -9 0 178.78 10.70 -1 -9 0 181.88 19.30 -1 -9 0 181.08 17.00 1 9 0 207.38 19.00 1 -9 0 158.58 16.50 -1 -9 0 178.78 8.40 -3 -9 0 186.28 9.90 3 -9 0 217.78 19.40 -3 9 0 201.58 23.40 -3 9 0 185.28 18.30 3 -9 0 208.18 24.20 5 -9 0 98.09 24.10 -5 9 0 149.99 10.90 -5 -9 0 135.09 9.80 -5 9 0 194.88 24.10 0 -10 0 4090.09 134.49 0 -10 0 4030.70 134.79 0 10 0 4093.19 133.59 2 -10 0 3162.68 106.49 2 -10 0 2995.70 104.79 -2 -10 0 2923.31 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610.44 31.90 0 -6 -4 612.14 31.60 0 6 4 627.64 31.50 2 6 -4 545.75 33.00 -2 -6 -4 538.25 30.20 -2 6 4 531.15 30.10 2 -6 -4 511.35 32.20 -2 6 -4 469.15 28.20 2 -6 -4 559.04 32.70 -2 -6 4 498.25 38.60 2 -6 -4 533.15 33.00 4 6 -4 402.06 29.30 -4 -6 -4 399.86 31.90 4 -6 -4 367.26 33.00 -4 6 -4 359.26 38.10 4 -6 -4 309.07 32.90 -1 -7 -4 1944.51 71.99 1 7 -4 1955.00 76.09 -1 7 4 2026.00 71.49 -1 7 4 1845.02 71.29 1 -7 4 1906.91 79.99 1 -7 -4 2004.00 75.99 1 -7 -4 2001.30 74.29 -1 -7 4 1887.71 74.09 1 -7 -4 1961.20 73.39 -1 7 -4 1979.60 76.09 -1 -7 4 1882.71 80.89 3 7 -4 1366.36 60.19 -3 -7 -4 1343.17 56.89 -3 7 4 1329.17 57.89 -3 7 -4 1282.37 59.49 3 -7 -4 1314.47 61.69 3 -7 -4 1403.66 61.19 3 -7 -4 1311.57 60.79 -3 -7 4 1177.48 67.09 0 8 4 189.38 20.10 0 -8 -4 175.18 18.40 0 -8 -4 182.18 19.20 0 8 -4 183.78 22.10 0 8 4 199.28 17.60 0 -8 4 179.58 24.60 0 -8 4 139.59 23.60 -2 -8 -4 142.09 18.50 2 -8 4 87.69 19.50 -2 8 4 175.48 19.20 2 8 -4 147.29 21.30 2 -8 -4 112.59 18.10 -2 8 -4 144.09 21.30 2 -8 -4 112.49 20.10 2 -8 -4 127.79 18.90 1 -9 4 105.29 21.80 -1 9 4 129.09 18.30 -1 -9 -4 130.09 17.80 1 9 -4 106.79 19.70 -1 -9 4 69.29 23.40 1 -9 -4 124.79 17.90 1 -9 -4 113.39 18.20 -1 9 -4 135.09 22.60 -3 -9 -4 98.39 16.80 3 9 -4 142.39 21.20 3 -9 -4 84.69 18.70 0 -10 -4 1860.51 72.39 0 -10 -4 1864.61 74.49 0 10 4 1875.91 71.29 0 -10 4 1761.42 81.29 0 10 -4 1855.71 77.99 2 10 -4 1565.54 68.69 2 -10 4 1429.76 68.99 -2 10 4 1607.14 66.29 -2 -10 -4 1600.14 63.69 2 -10 -4 1521.15 69.99 -2 10 -4 1637.14 73.59 2 -10 -4 1386.76 64.89 -2 -10 4 1459.05 75.39 1 11 -4 23.20 15.20 -1 -11 -4 5.70 9.30 1 -11 4 -20.90 14.00 1 -11 -4 0.90 10.00 -1 -11 4 -22.70 19.20 -1 11 -4 15.70 16.40 1 -11 -4 1.70 9.70 0 -12 -4 149.09 21.20 0 12 -4 200.18 28.50 -2 -12 -4 152.58 19.40 -2 12 -4 169.68 30.20 -1 -13 -4 614.74 39.30 -1 13 4 843.22 43.00 -1 13 -4 785.32 69.59 0 0 5 0.10 9.80 0 0 -5 4.20 7.90 0 0 -5 -1.10 9.20 0 0 5 -2.80 10.40 2 0 -5 2.90 11.20 -2 0 -5 -1.70 9.30 -2 0 5 4.00 12.10 -1 -1 -5 1114.99 48.00 1 1 -5 1089.59 51.59 -1 1 5 1147.09 56.59 1 -1 -5 1185.18 49.50 -1 1 -5 1137.59 47.30 1 -1 -5 1111.09 50.69 -1 -1 5 1076.19 55.59 -3 -1 -5 771.52 42.10 3 1 -5 783.02 43.80 -3 1 -5 751.02 41.60 3 -1 -5 822.62 45.50 0 2 5 464.35 31.90 0 -2 -5 460.65 29.00 0 -2 -5 465.05 27.30 0 -2 5 424.16 34.00 0 2 -5 471.15 30.60 0 2 5 439.56 28.30 0 -2 5 456.35 29.60 -2 2 5 432.76 35.10 2 2 -5 476.05 32.00 -2 -2 -5 401.56 28.00 -2 2 -5 389.66 26.70 -2 -2 5 408.26 36.60 2 -2 -5 391.26 29.90 1 -3 5 335.27 32.40 -1 -3 -5 435.76 27.40 1 3 -5 410.66 29.80 -1 3 5 443.86 33.00 -1 -3 5 429.86 36.10 1 -3 -5 430.56 29.20 1 -3 -5 453.35 30.30 1 -3 -5 420.56 26.20 -1 3 -5 444.46 27.80 -3 -3 -5 264.27 27.60 3 3 -5 293.57 27.40 -3 3 -5 262.77 27.50 3 -3 -5 290.37 28.30 0 -4 -5 1456.15 58.49 0 4 -5 1409.06 60.79 0 -4 5 1563.64 73.79 0 -4 -5 1441.66 58.79 0 4 5 1362.26 53.79 0 -4 5 1434.36 67.29 0 4 5 1419.66 62.99 -2 -4 -5 1177.08 52.39 -2 4 5 1192.88 50.09 2 4 -5 1197.48 55.19 -2 4 5 1143.09 59.69 2 -4 -5 1134.79 51.19 2 -4 -5 1087.49 54.69 -2 4 -5 1009.10 49.20 2 -4 -5 1183.98 54.49 -2 -4 5 1123.69 61.59 -1 5 5 322.57 29.20 1 5 -5 331.97 27.90 -1 -5 -5 307.77 25.00 1 -5 5 231.18 29.50 -1 -5 5 278.07 34.40 1 -5 -5 291.27 25.60 1 -5 -5 323.17 24.30 1 -5 -5 328.97 27.60 -1 5 -5 294.47 25.60 -3 5 -5 236.28 27.10 0 -6 -5 654.03 36.80 0 -6 5 547.65 47.10 0 -6 -5 733.93 39.40 0 6 5 741.13 32.70 0 6 5 672.83 40.00 0 6 -5 637.64 39.70 0 -6 -5 680.53 37.00 -2 -6 -5 519.15 33.60 -2 6 5 591.74 31.90 2 6 -5 590.14 37.80 2 -6 -5 669.23 47.20 2 -6 -5 554.04 36.90 2 -6 -5 503.05 34.30 -1 7 5 581.84 39.90 1 7 -5 537.15 37.40 -1 -7 -5 522.95 32.20 -1 7 5 551.04 29.10 1 -7 5 407.26 40.30 1 -7 -5 522.35 35.20 -1 -7 5 456.75 43.60 -1 7 -5 568.74 36.40 1 -7 -5 499.95 34.10 1 -7 -5 509.55 33.70 0 -8 -5 660.83 37.90 0 8 -5 686.63 42.10 0 -8 5 554.34 46.50 -2 8 5 695.13 35.50 2 8 -5 652.13 46.30 2 -8 -5 598.14 39.00 2 -8 -5 509.55 39.60 -1 -9 -5 265.67 25.70 1 9 -5 313.47 31.20 -1 9 -5 340.47 30.20 1 -9 -5 249.48 25.10 0 10 -5 44.30 18.30 0 0 -6 1726.63 69.89 0 0 6 1552.64 76.29 1 1 -6 37.50 15.80 -1 -1 -6 35.40 12.00 1 -1 -6 10.60 12.10 0 2 -6 20.40 11.80 0 -2 -6 9.70 15.10 -1 -3 -6 957.60 47.70 1 -3 -6 901.11 49.40 0 4 -6 377.66 29.90 0 -4 -6 308.17 25.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 88779 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, 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_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.000000 0.34524(3) 0.250000 0.00707(10) Uani 1 4 d S T P . . Ga2 Ga 0.000000 0.05698(7) 0.250000 0.00997(16) Uani 1 4 d S T P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nd1 0.00601(15) 0.00945(18) 0.00575(16) 0.000 0.000 0.000 Ga2 0.0140(3) 0.0104(4) 0.0055(3) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ga2 Nd1 Ga2 136.49(3) 13_556 13_455 ? Ga2 Nd1 Ga2 81.835(12) 13_556 13_456 ? Ga2 Nd1 Ga2 82.373(12) 13_455 13_456 ? Ga2 Nd1 Ga2 82.373(12) 13_556 13 ? Ga2 Nd1 Ga2 81.835(12) 13_455 13 ? Ga2 Nd1 Ga2 136.49(3) 13_456 13 ? Ga2 Nd1 Ga2 45.472(15) 13_556 5 ? Ga2 Nd1 Ga2 97.293(11) 13_455 5 ? Ga2 Nd1 Ga2 97.293(11) 13_456 5 ? Ga2 Nd1 Ga2 45.472(15) 13 5 ? Ga2 Nd1 Ga2 97.293(11) 13_556 5_455 ? Ga2 Nd1 Ga2 45.472(15) 13_455 5_455 ? Ga2 Nd1 Ga2 45.472(15) 13_456 5_455 ? Ga2 Nd1 Ga2 97.293(11) 13 5_455 ? Ga2 Nd1 Ga2 78.432(19) 5 5_455 ? Ga2 Nd1 Ga2 111.755(16) 13_556 . ? Ga2 Nd1 Ga2 111.755(16) 13_455 . ? Ga2 Nd1 Ga2 111.755(16) 13_456 . ? Ga2 Nd1 Ga2 111.755(16) 13 . ? Ga2 Nd1 Ga2 140.784(10) 5 . ? Ga2 Nd1 Ga2 140.784(10) 5_455 . ? Ga2 Nd1 Nd1 163.90(2) 13_556 13_455 ? Ga2 Nd1 Nd1 59.614(14) 13_455 13_455 ? Ga2 Nd1 Nd1 103.381(10) 13_456 13_455 ? Ga2 Nd1 Nd1 102.915(10) 13 13_455 ? Ga2 Nd1 Nd1 145.844(6) 5 13_455 ? Ga2 Nd1 Nd1 97.094(10) 5_455 13_455 ? Ga2 Nd1 Nd1 52.140(9) . 13_455 ? Ga2 Nd1 Nd1 59.614(14) 13_556 13_556 ? Ga2 Nd1 Nd1 163.90(2) 13_455 13_556 ? Ga2 Nd1 Nd1 102.915(10) 13_456 13_556 ? Ga2 Nd1 Nd1 103.381(10) 13 13_556 ? Ga2 Nd1 Nd1 97.093(10) 5 13_556 ? Ga2 Nd1 Nd1 145.844(6) 5_455 13_556 ? Ga2 Nd1 Nd1 52.140(10) . 13_556 ? Nd1 Nd1 Nd1 104.281(19) 13_455 13_556 ? Ga2 Nd1 Nd1 102.915(10) 13_556 13_456 ? Ga2 Nd1 Nd1 103.381(10) 13_455 13_456 ? Ga2 Nd1 Nd1 59.614(14) 13_456 13_456 ? Ga2 Nd1 Nd1 163.90(2) 13 13_456 ? Ga2 Nd1 Nd1 145.844(6) 5 13_456 ? Ga2 Nd1 Nd1 97.094(10) 5_455 13_456 ? Ga2 Nd1 Nd1 52.140(9) . 13_456 ? Nd1 Nd1 Nd1 68.081(11) 13_455 13_456 ? Nd1 Nd1 Nd1 67.665(11) 13_556 13_456 ? Ga2 Nd1 Nd1 103.381(10) 13_556 13 ? Ga2 Nd1 Nd1 102.915(10) 13_455 13 ? Ga2 Nd1 Nd1 163.90(2) 13_456 13 ? Ga2 Nd1 Nd1 59.614(14) 13 13 ? Ga2 Nd1 Nd1 97.094(10) 5 13 ? Ga2 Nd1 Nd1 145.844(6) 5_455 13 ? Ga2 Nd1 Nd1 52.140(9) . 13 ? Nd1 Nd1 Nd1 67.665(10) 13_455 13 ? Nd1 Nd1 Nd1 68.081(11) 13_556 13 ? Nd1 Nd1 Nd1 104.281(19) 13_456 13 ? Ga2 Ga2 Ga2 113.47(6) 9 9_556 ? Ga2 Ga2 Nd1 138.930(9) 9 13_556 ? Ga2 Ga2 Nd1 69.677(13) 9_556 13_556 ? Ga2 Ga2 Nd1 69.677(12) 9 13_455 ? Ga2 Ga2 Nd1 138.930(9) 9_556 13_455 ? Nd1 Ga2 Nd1 136.49(3) 13_556 13_455 ? Ga2 Ga2 Nd1 138.930(9) 9 13_456 ? Ga2 Ga2 Nd1 69.677(12) 9_556 13_456 ? Nd1 Ga2 Nd1 81.836(12) 13_556 13_456 ? Nd1 Ga2 Nd1 82.374(12) 13_455 13_456 ? Ga2 Ga2 Nd1 69.677(13) 9 13 ? Ga2 Ga2 Nd1 138.930(9) 9_556 13 ? Nd1 Ga2 Nd1 82.374(12) 13_556 13 ? Nd1 Ga2 Nd1 81.836(12) 13_455 13 ? Nd1 Ga2 Nd1 136.49(3) 13_456 13 ? Ga2 Ga2 Nd1 64.85(3) 9 5_445 ? Ga2 Ga2 Nd1 64.85(3) 9_556 5_445 ? Nd1 Ga2 Nd1 134.527(15) 13_556 5_445 ? Nd1 Ga2 Nd1 82.706(11) 13_455 5_445 ? Nd1 Ga2 Nd1 82.706(11) 13_456 5_445 ? Nd1 Ga2 Nd1 134.527(15) 13 5_445 ? Ga2 Ga2 Nd1 64.85(3) 9 5_545 ? Ga2 Ga2 Nd1 64.85(3) 9_556 5_545 ? Nd1 Ga2 Nd1 82.706(11) 13_556 5_545 ? Nd1 Ga2 Nd1 134.527(15) 13_455 5_545 ? Nd1 Ga2 Nd1 134.527(15) 13_456 5_545 ? Nd1 Ga2 Nd1 82.706(11) 13 5_545 ? Nd1 Ga2 Nd1 78.432(19) 5_445 5_545 ? Ga2 Ga2 Nd1 123.27(3) 9 . ? Ga2 Ga2 Nd1 123.27(3) 9_556 . ? Nd1 Ga2 Nd1 68.246(16) 13_556 . ? Nd1 Ga2 Nd1 68.246(16) 13_455 . ? Nd1 Ga2 Nd1 68.246(16) 13_456 . ? Nd1 Ga2 Nd1 68.246(16) 13 . ? Nd1 Ga2 Nd1 140.784(10) 5_445 . ? Nd1 Ga2 Nd1 140.784(10) 5_545 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd1 Ga2 3.1757(4) 13_556 ? Nd1 Ga2 3.1757(4) 13_455 ? Nd1 Ga2 3.1757(4) 13_456 ? Nd1 Ga2 3.1757(4) 13 ? Nd1 Ga2 3.2899(7) 5 ? Nd1 Ga2 3.2899(7) 5_455 ? Nd1 Ga2 3.4698(9) . ? Nd1 Nd1 3.7359(5) 13_455 ? Nd1 Nd1 3.7359(5) 13_556 ? Nd1 Nd1 3.7359(5) 13_456 ? Nd1 Nd1 3.7359(5) 13 ? Ga2 Ga2 2.5011(9) 9 ? Ga2 Ga2 2.5011(9) 9_556 ?