data_global _chemical_name_mineral 'Kalsilite' loop_ _publ_author_name 'Perrotta A J' 'Smith J V' _journal_name_full 'Mineralogical Magazine' _journal_volume 35 _journal_year 1965 _journal_page_first 588 _journal_page_last 595 _publ_section_title ; The crystal structure of kalsilite, KAlSiO4 Sample: Refinement with O2 on triad axis ; _database_code_amcsd 0014442 _chemical_compound_source 'Mt. Nyiragongo, Congo' _chemical_formula_sum 'K Al Si O4' _cell_length_a 5.161 _cell_length_b 5.161 _cell_length_c 8.693 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 200.525 _exptl_crystal_density_diffrn 2.619 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K 0.00000 0.00000 0.24350 0.01494 Al 0.33333 0.66667 0.04860 0.00659 Si 0.33333 0.66667 0.43000 0.00469 O1 0.38310 0.98640 0.48950 0.01229 O2 0.33333 0.66667 0.25000 0.04534 loop_ _atom_site_aniso_label _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 K 0.01498 0.01498 0.01302 0.00749 0.00000 0.00000 Al 0.00638 0.00638 -0.00191 0.00324 0.00000 0.00000 Si 0.00445 0.00445 0.00689 0.00223 0.00000 0.00000 O1 0.00749 0.00850 0.03637 0.00395 -0.00394 -0.00315 O2 0.05789 0.05789 -0.00191 0.02894 0.00000 0.00000