data_global _chemical_name_mineral 'Kalgoorlieite' loop_ _publ_author_name 'Morin C' 'Corallini S' 'Carreaud J' 'Vaney J B' 'Delaizir G' 'Crivello J C' 'Lopes E B' 'Piarristeguy A' 'Monnier J' 'Candolfi C' 'Nassif V' 'Cuello G J' 'Pradel A' 'Goncalves A P' 'Lenoir B' 'Alleno E' _journal_name_full 'Inorganic Chemistry' _journal_volume 54 _journal_year 2015 _journal_page_first 9936 _journal_page_last 9947 _publ_section_title ; Polymorphism in thermoelectric As2Te3 Note: T = 300 K ; _database_code_amcsd 0020524 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'As2 Te3' _cell_length_a 14.337 _cell_length_b 4.015 _cell_length_c 9.887 _cell_angle_alpha 90 _cell_angle_beta 95.06 _cell_angle_gamma 90 _cell_volume 566.908 _exptl_crystal_density_diffrn 6.241 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z As1 0.11290 0.50000 0.44040 As2 0.20100 0.00000 0.14080 Te1 0.02890 0.00000 0.28840 Te2 0.27800 0.50000 0.34060 Te3 0.37470 0.00000 0.03630