data_4000388 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'In Na5 O12 Si4' _chemical_formula_weight 534.13 _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'R-3c' (No. 167) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 21.7158(9) _cell_length_b 21.7158(9) _cell_length_c 12.4479(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 5083.7(4) _cell_formula_units_Z 18 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.140 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4608 _exptl_absorpt_coefficient_mu 2.776 _exptl_absorpt_correction_type empirical based on symmetry equivalents _exptl_absorpt_correction_T_min 0.860 _exptl_absorpt_correction_T_max 0.968 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 294(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 _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11968 _diffrn_reflns_av_R_equivalents 0.0755 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1415 _reflns_number_gt 1363 _reflns_threshold_expression >2sigma(I) _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^+87.1072P] 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 mixed _refine_ls_extinction_method SHELXTL _refine_ls_extinction_coef 0.000149(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1415 _refine_ls_number_parameters 112 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0841 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 1.537 _refine_ls_restrained_S_all 1.537 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.001 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 Na1 Na 0.59317(13) 0.19257(12) -0.02977(19) 0.0191(5) Uani 1 1 d . . . Na2 Na 0.3333 -0.05280(17) -0.0833 0.0251(8) Uani 1 2 d S . . Na3 Na 0.3287(5) 0.1810(5) 0.0440(12) 0.057(3) Uani 0.33 1 d P . . Na4 Na 0.3333 0.1667 0.1667 0.053(2) Uani 0.67 2 d SP . . Na5 Na 0.6667 0.3333 -0.1667 0.0174(11) Uani 1 6 d S . . Na6 Na 0.6667 0.3333 0.0833 0.0169(11) Uani 1 6 d S . . In1 In 0.41918(2) 0.08585(2) 0.0833 0.00859(15) Uani 1 2 d S . . Si1 Si 0.42941(8) 0.11310(8) -0.18660(11) 0.0095(3) Uani 1 1 d . . . Si2 Si 0.48251(7) 0.24390(8) -0.04234(11) 0.0094(3) Uani 1 1 d . . . O1 O 0.3557(2) 0.0831(2) -0.2484(3) 0.0165(8) Uani 1 1 d . . . O2 O 0.4312(2) 0.0697(2) -0.0847(3) 0.0151(8) Uani 1 1 d . . . O3 O 0.48514(19) 0.1168(2) -0.2806(3) 0.0155(8) Uani 1 1 d . . . O4 O 0.4573(2) 0.1966(2) -0.1542(3) 0.0179(9) Uani 1 1 d . . . O5 O 0.4447(2) 0.1945(2) 0.0607(3) 0.0143(8) Uani 1 1 d . . . O6 O 0.5671(2) 0.2866(2) -0.0366(3) 0.0173(8) Uani 1 1 d . . . 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 Na1 0.0186(11) 0.0149(11) 0.0237(12) 0.0010(9) 0.0031(10) 0.0083(10) Na2 0.036(2) 0.0271(13) 0.0148(17) -0.0062(7) -0.0124(15) 0.0182(11) Na3 0.016(4) 0.027(5) 0.130(11) -0.001(6) 0.002(5) 0.012(4) Na4 0.033(4) 0.017(3) 0.097(6) -0.014(4) 0.030(4) 0.004(3) Na5 0.0159(16) 0.0159(16) 0.020(3) 0.000 0.000 0.0080(8) Na6 0.0163(16) 0.0163(16) 0.018(3) 0.000 0.000 0.0082(8) In1 0.0080(2) 0.0080(2) 0.0095(3) -0.00003(9) 0.00003(9) 0.0038(2) Si1 0.0089(6) 0.0100(6) 0.0085(7) -0.0011(5) 0.0010(5) 0.0039(5) Si2 0.0099(6) 0.0067(6) 0.0103(7) 0.0009(5) 0.0000(5) 0.0032(5) O1 0.0098(18) 0.021(2) 0.015(2) -0.0030(16) 0.0018(15) 0.0047(16) O2 0.022(2) 0.0135(18) 0.0100(18) 0.0009(15) 0.0028(16) 0.0088(16) O3 0.0100(17) 0.025(2) 0.0101(18) -0.0015(16) 0.0020(14) 0.0083(16) O4 0.028(2) 0.0099(18) 0.0112(18) -0.0034(15) -0.0022(16) 0.0058(17) O5 0.0174(19) 0.0145(19) 0.0117(18) 0.0016(15) 0.0011(15) 0.0084(16) O6 0.0102(17) 0.0154(19) 0.024(2) 0.0017(17) -0.0021(15) 0.0045(16)