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data_154188-ICSD _database_code_ICSD 154188 _audit_creation_date 2007/04/01 _chemical_name_systematic 'Cadmium Sulfide' _chemical_formula_structural 'Cd S' _chemical_formula_sum 'Cd1 S1' _publ_section_title ; On the mechanism of the pressure-induced wurtzite- to (Na Cl)-type phase transition in Cd S : an X-ray diffraction study ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Solid State Sciences' 2005 7 73 78 SSSCFJ _publ_author_name 'Sowa, H.' _cell_length_a 4.0907(4) _cell_length_b 4.0907(4) _cell_length_c 6.6411(4) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 96.24 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63 m c' _symmetry_Int_Tables_number 186 _refine_ls_R_factor_all .0175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, -x+y, z+.5' 2 'x-y, -y, z+.5' 3 'y, x, z+.5' 4 'x-y, x, z+.5' 5 'y, -x+y, z+.5' 6 '-x, -y, z+.5' 7 'x, x-y, z' 8 '-x+y, y, z' 9 '-y, -x, z' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2 S2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens Cd1 Cd2+ 2 b 0.3333 0.6667 0. 1. 0 S1 S2- 2 b 0.3333 0.6667 0.3770(2) 1. 0 loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cd1 Cd2+ 0.0184(2) 0.0184(2) 0.0190(2) 0.0092(1) 0.0000 0.0000 S1 S2- 0.0150(6) 0.0150(6) 0.0143(6) 0.0075(3) 0.0000 0.0000 #End of data_154188-ICSD |

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