#------------------------------------------------------------------------------ #$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101484.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_2101484 loop_ _publ_author_name 'Pilati, T.' 'Demartin, F.' 'Gramaccioli, C. M.' _publ_section_title ; Atomic displacement parameters for garnets: a lattice-dynamical evaluation ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 239 _journal_page_last 250 _journal_paper_doi 10.1107/S0108768195010925 _journal_volume 52 _journal_year 1996 _chemical_compound_source 'Val Malenco, Italy' _chemical_formula_sum 'Ca3 Fe2 O12 Si3' _chemical_name_mineral Andradite _space_group_crystal_system cubic _space_group_IT_number 230 _space_group_name_Hall '-I 4bd 2c 3' _space_group_name_H-M_alt 'I a -3 d' _symmetry_space_group_name_H-M 'I a 3 d' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 12.0643(3) _cell_length_b 12.0643(3) _cell_length_c 12.0643(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.1 _cell_measurement_theta_min 15.6 _cell_volume 1756 _database_code_amcsd 0009894 _diffrn_measurement_device 'Nonius CAD-4' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.016 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2174 _diffrn_reflns_theta_max 35 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_density_diffrn 3.845 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.4 _refine_ls_extinction_coef 'g = 2.31(4)E-6' _refine_ls_extinction_method secondary _refine_ls_number_reflns 201 _refine_ls_R_factor_obs 0.011 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\s^2^(F)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.013 _reflns_number_observed 201 _reflns_number_total 421 _reflns_observed_criterion I>3\s(I) _cod_data_source_file cr0497.cif _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s^2^(F)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2101484 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y+1/4,x+3/4,z+1/4 3 -x+1/2,-y,z+1/2 4 y+1/4,-x+1/4,z+3/4 5 x,-y,-z+1/2 6 y+1/4,x+3/4,-z+3/4 7 -x+1/2,y,-z 8 -y+1/4,-x+1/4,-z+1/4 9 z,x,y 10 -x+1/4,z+3/4,y+1/4 11 -z+1/2,-x,y+1/2 12 x+1/4,-z+1/4,y+3/4 13 z,-x,-y+1/2 14 x+1/4,z+3/4,-y+3/4 15 -z+1/2,x,-y 16 -x+1/4,-z+1/4,-y+1/4 17 y,z,x 18 y+1/2,-z+1/2,-x 19 z+3/4,y+1/4,-x+1/4 20 -y,z+1/2,-x+1/2 21 -z+1/4,-y+1/4,-x+1/4 22 -y+1/2,-z,x+1/2 23 z+3/4,-y+3/4,x+1/4 24 -z+3/4,y+1/4,x+3/4 25 -x,-y,-z 26 y+3/4,-x+1/4,-z+3/4 27 x+1/2,y,-z+1/2 28 -y+3/4,x+3/4,-z+1/4 29 -x,y,z+1/2 30 -y+3/4,-x+1/4,z+1/4 31 x+1/2,-y,z 32 y+3/4,x+3/4,z+3/4 33 -z,-x,-y 34 x+3/4,-z+1/4,-y+3/4 35 z+1/2,x,-y+1/2 36 -x+3/4,z+3/4,-y+1/4 37 -z,x,y+1/2 38 -x+3/4,-z+1/4,y+1/4 39 z+1/2,-x,y 40 x+3/4,z+3/4,y+3/4 41 -y,-z,-x 42 -y+1/2,z+1/2,x 43 -z+1/4,-y+3/4,x+3/4 44 y,-z+1/2,x+1/2 45 z+3/4,y+3/4,x+3/4 46 y+1/2,z,-x+1/2 47 -z+1/4,y+1/4,-x+3/4 48 z+1/4,-y+3/4,-x+1/4 49 x+1/2,y+1/2,z+1/2 50 -y+3/4,x+1/4,z+3/4 51 -x,-y+1/2,z 52 y+3/4,-x+3/4,z+1/4 53 x+1/2,-y+1/2,-z 54 y+3/4,x+1/4,-z+1/4 55 -x,y+1/2,-z+1/2 56 -y+3/4,-x+3/4,-z+3/4 57 z+1/2,x+1/2,y+1/2 58 -x+3/4,z+1/4,y+3/4 59 -z,-x+1/2,y 60 x+3/4,-z+3/4,y+1/4 61 z+1/2,-x+1/2,-y 62 x+3/4,z+1/4,-y+1/4 63 -z,x+1/2,-y+1/2 64 -x+3/4,-z+3/4,-y+3/4 65 y+1/2,z+1/2,x+1/2 66 y,-z,-x+1/2 67 z+1/4,y+3/4,-x+3/4 68 -y+1/2,z,-x 69 -z+3/4,-y+3/4,-x+3/4 70 -y,-z+1/2,x 71 z+1/4,-y+1/4,x+3/4 72 -z+1/4,y+3/4,x+1/4 73 -x+1/2,-y+1/2,-z+1/2 74 y+1/4,-x+3/4,-z+1/4 75 x,y+1/2,-z 76 -y+1/4,x+1/4,-z+3/4 77 -x+1/2,y+1/2,z 78 -y+1/4,-x+3/4,z+3/4 79 x,-y+1/2,z+1/2 80 y+1/4,x+1/4,z+1/4 81 -z+1/2,-x+1/2,-y+1/2 82 x+1/4,-z+3/4,-y+1/4 83 z,x+1/2,-y 84 -x+1/4,z+1/4,-y+3/4 85 -z+1/2,x+1/2,y 86 -x+1/4,-z+3/4,y+3/4 87 z,-x+1/2,y+1/2 88 x+1/4,z+1/4,y+1/4 89 -y+1/2,-z+1/2,-x+1/2 90 -y,z,x+1/2 91 -z+3/4,-y+1/4,x+1/4 92 y+1/2,-z,x 93 z+1/4,y+1/4,x+1/4 94 y,z+1/2,-x 95 -z+3/4,y+3/4,-x+1/4 96 z+3/4,-y+1/4,-x+3/4 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe .0 .0 .0 Ca .125 .0 .25 Si .375 .0 .25 O .03932(2) .04863(4) .65537(4) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0009894