data_1100717 _chemical_formula_sum 'Br3 La9 Sb16' _chemical_formula_weight 3437.92 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'La' 'La' -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' _cell_length_a 21.232(5) _cell_length_b 21.232(5) _cell_length_c 4.323(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1687.5(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 565 _cell_measurement_theta_min -14 _cell_measurement_theta_max 14 _exptl_crystal_description needle _exptl_crystal_colour metallic _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.766 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2868 _exptl_absorpt_coefficient_mu 27.202 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.474137 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART CCD PLATFORM' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 8423 _diffrn_reflns_av_R_equivalents 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0130 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 24.98 _reflns_number_total 1130 _reflns_number_gt 1130 _reflns_threshold_expression >2sigma(I) _publ_section_references ;Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999). J. Appl. Cryst. 32, 115-119. Bruker (1999). SMART and SAINT. Data Collection and Reduction Software for the SMART System. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Sheldrick, G.M. (2000). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of G\"ottingen, Germany. Sheldrick, G.M. (1997). SHELXTL. Version 5.1. Bruker Analytical X-Ray Systems, Madison, Wisconsin, USA. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+85.2061P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000206(19) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1130 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0411 _refine_ls_R_factor_gt 0.0411 _refine_ls_wR_factor_ref 0.0866 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 1.608 _refine_ls_restrained_S_all 1.608 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.54177(6) 0.30907(6) 0.2500 0.0116(3) Uani 1 2 d S . . La2 La 0.15177(7) 0.24644(7) 0.2500 0.0142(3) Uani 1 2 d S . . La3 La 0.39401(7) 0.40126(7) 0.2500 0.0133(3) Uani 1 2 d S . . Sb1 Sb 0.3333 0.6667 0.2500 0.0126(5) Uani 1 6 d S . . Sb2 Sb 0.48461(8) 0.58790(8) 0.2500 0.0139(3) Uani 1 2 d S . . Sb3 Sb 0.50849(8) 0.13684(8) 0.2500 0.0163(4) Uani 1 2 d S . . Sb4 Sb 0.25005(7) 0.42872(8) 0.2500 0.0129(3) Uani 1 2 d S . . Sb5 Sb 0.35740(8) 0.22580(8) 0.2500 0.0164(4) Uani 1 2 d S . . Sb6 Sb 0.00952(8) 0.28500(8) 0.2500 0.0151(3) Uani 1 2 d S . . Br Br 0.14803(12) 0.09809(12) 0.2500 0.0180(5) Uani 1 2 d S . . 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 La1 0.0121(6) 0.0111(6) 0.0119(6) 0.000 0.000 0.0061(5) La2 0.0144(6) 0.0143(6) 0.0149(7) 0.000 0.000 0.0080(5) La3 0.0131(6) 0.0129(6) 0.0143(7) 0.000 0.000 0.0068(5) Sb1 0.0131(7) 0.0131(7) 0.0115(13) 0.000 0.000 0.0066(4) Sb2 0.0140(7) 0.0146(7) 0.0141(8) 0.000 0.000 0.0079(6) Sb3 0.0144(7) 0.0126(7) 0.0199(9) 0.000 0.000 0.0051(6) Sb4 0.0122(7) 0.0128(7) 0.0135(8) 0.000 0.000 0.0061(6) Sb5 0.0125(7) 0.0125(7) 0.0211(8) 0.000 0.000 0.0038(6) Sb6 0.0163(7) 0.0131(7) 0.0153(8) 0.000 0.000 0.0070(6) Br 0.0203(11) 0.0180(11) 0.0183(12) 0.000 0.000 0.0114(9)