#------------------------------------------------------------------------------ #$Date: 2014-10-15 16:09:29 +0300 (Wed, 15 Oct 2014) $ #$Revision: 125425 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518018.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_1518018 loop_ _publ_author_name 'Eisenmann, Brigitte' 'Jakowski, Mareike' 'Schafer, Herbert' _publ_section_title ; Zur kenntnis von BaAl4S7 und BaGa4S7 ; _journal_name_full 'Revue de Chimie Minerale' _journal_page_first 329 _journal_page_last 337 _journal_volume 20 _journal_year 1983 _chemical_formula_sum 'Ba Ga4 S7' _chemical_formula_weight 640.70 _space_group_IT_number 31 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 31 _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 14.774(4) _cell_length_b 6.237(2) _cell_length_c 5.934(2) _cell_volume 546.8(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 14.548 _exptl_crystal_density_diffrn 3.891 _exptl_crystal_density_method 3.98 _exptl_crystal_F_000 584 _refine_ls_number_parameters 57 _refine_ls_number_reflns 830 _refine_ls_wR_factor_gt 0.069 _[local]_cod_data_source_file RCM-1983-20-329-337-2.cif _[local]_cod_data_source_block RCM-1983-20-329-337-2 _cod_database_code 1518018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,y,z 4 1/2+x,-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 0.0072(11) 0.0070(12) 0.0056(16) 0.0021(12) 0.0005(12) 0.0010(8) Ga2 0.0086(10) 0.0065(9) 0.0060(11) -0.0004(12) 0.0021(11) -0.0045(9) S1 0.011(3) 0.019(3) 0.008(3) 0.006(3) 0.002(2) 0.007(2) S2 0.013(2) 0.008(2) 0.015(3) -0.003(3) -0.001(3) 0.002(2) S3 0.017(3) 0.005(2) 0.009(3) 0.000(2) -0.002(2) -0.002(2) S4 0.011(2) 0.004(3) 0.005(4) 0.001(3) 0.0000 0.0000 Ba1 0.0203(11) 0.0143(10) 0.0140(14) -0.0014(12) 0.0000 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 0.3805(2) 0.1732(4) 0.8972(6) 1.000 0.0066(8) Ga2 Ga Uani 0.2514(2) 0.6879(4) 0.9137(7) 1.000 0.0070(6) S1 S Uani 0.1145(4) 0.8081(10) 0.0188(15) 1.000 0.0127(17) S2 S Uani 0.3877(2) 0.8286(9) 0.0090(15) 1.000 0.0120(14) S3 S Uani 0.2460(5) 0.3301(9) 0.0235(13) 1.000 0.0103(16) S4 S Uani 0.00000 0.6286(12) 0.5196(17) 1.000 0.0067(18) Ba1 Ba Uani 0.00000 0.3314(4) 0.00000 1.000 0.0162(7) 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 S2 Ga1 S3 110.2(2) 1_546 1_556 yes S1 Ga1 S2 110.0(3) 2_565 1_546 yes S2 Ga1 S4 112.8(3) 1_546 2_565 yes S1 Ga1 S3 109.0(3) 2_565 1_556 yes S3 Ga1 S4 109.3(3) 1_556 2_565 yes S1 Ga1 S4 105.4(3) 2_565 2_565 yes S1 Ga2 S2 127.0(3) 1_556 1_556 yes S1 Ga2 S3 102.2(3) 1_556 1_556 yes S1 Ga2 S3 108.0(3) 1_556 2_565 yes S2 Ga2 S3 109.4(3) 1_556 1_556 yes S2 Ga2 S3 104.7(3) 1_556 2_565 yes S3 Ga2 S3 103.5(3) 1_556 2_565 yes Ga1 S1 Ga2 105.4(3) 2_564 1_554 yes Ga1 S2 Ga2 104.7(2) 1_564 1_554 yes Ga1 S3 Ga2 106.4(3) 1_554 1_554 yes Ga1 S3 Ga2 106.6(3) 1_554 2_564 yes Ga2 S3 Ga2 109.0(3) 1_554 2_564 yes Ga1 S4 Ga1 101.8(3) 2_564 4_464 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 S2 2.252(7) 1_546 yes Ga1 S3 2.338(8) 1_556 yes Ga1 S1 2.250(10) 2_565 yes Ga1 S4 2.274(6) 2_565 yes Ga2 S1 2.245(7) 1_556 yes Ga2 S2 2.268(5) 1_556 yes Ga2 S3 2.326(6) 1_556 yes Ga2 S3 2.319(9) 2_565 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_publ_flag S2 Ga1 S3 Ga2 177.0(3) 1_546 1_556 no S1 Ga1 S3 Ga2 -62.2(4) 2_565 1_556 no S1 Ga2 S3 Ga1 175.3(3) 1_556 1_556 no S2 Ga2 S3 Ga1 -47.9(4) 1_556 1_556 no S3 Ga2 S3 Ga1 63.2(4) 2_565 1_556 no