#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518040.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1518040 loop_ _publ_author_name 'Eisenmann, Brigitte' 'Jakowski, Mareike' 'Schafer, Herbert' _publ_section_title ; Darstellung und kristallstruktur von Ba4Ga2S7 und Ba3Ga2S6 ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 12 _journal_page_last 20 _journal_volume 21 _journal_year 1984 _chemical_formula_sum 'Ba3 Ga2 S6' _chemical_formula_weight 743.85 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 91.81(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.089(5) _cell_length_b 14.477(4) _cell_length_c 9.028(4) _cell_volume 1187.3(9) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 15.276 _exptl_crystal_density_diffrn 4.16 _exptl_crystal_density_meas 4.20 _exptl_crystal_F_000 1304 _refine_ls_number_parameters 51 _refine_ls_number_reflns 1715 _refine_ls_wR_factor_gt 0.046 _cod_data_source_file RCM-1984-21-12-20-2.cif _cod_data_source_block Ba3Ga2S6 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1518040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z 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 Ga1 0.0069(4) 0.0069(4) 0.0140(5) -0.0005(4) -0.0017(4) 0.0014(3) S1 0.0047(9) 0.0093(10) 0.0117(10) -0.0005(8) -0.0018(8) 0.0011(8) S2 0.0055(9) 0.0100(10) 0.0165(11) -0.0015(9) -0.0010(8) -0.0009(8) S3 0.0176(12) 0.0093(10) 0.0114(11) -0.0035(8) 0.0027(9) -0.0066(9) Ba1 0.0059(3) 0.0078(3) 0.0215(3) 0.0046(2) 0.0014(2) 0.0003(2) Ba2 0.0086(3) 0.0061(3) 0.0093(3) 0.0000 0.0010(3) 0.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ga1 Ga Uani 0.81800(10) 0.16280(10) 0.93030(10) 1.000 0.0093(3) S1 S Uani 0.0619(3) 0.1414(2) 0.9560(3) 1.000 0.0086(6) S2 S Uani 0.8194(3) 0.4524(2) 0.1662(3) 1.000 0.0107(6) S3 S Uani 0.2268(3) 0.3070(2) 0.6689(3) 1.000 0.0127(6) Ba1 Ba Uani 0.90400(10) 0.36120 0.49010(10) 1.000 0.0117(2) Ba2 Ba Uani 0.00000 0.03690(10) 0.25000 1.000 0.0080(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' 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 S1 Ga1 S3 109.12(13) 1_655 2_656 yes S1 Ga1 S2 118.28(13) 1_655 7_656 yes S1 Ga1 S3 107.70(12) 1_655 8_555 yes S2 Ga1 S3 115.69(12) 7_656 2_656 yes S3 Ga1 S3 97.09(12) 2_656 8_555 yes S2 Ga1 S3 106.46(12) 7_656 8_555 yes Ga1 S3 Ga1 82.91(12) 2_656 8_454 yes 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 Ga1 S1 2.243(3) 1_655 yes Ga1 S3 2.303(3) 2_656 yes Ga1 S2 2.243(3) 7_656 yes Ga1 S3 2.373(3) 8_555 yes