data_global _chemical_name_mineral 'Kalsilite' loop_ _publ_author_name 'Kawahara A' 'Andou Y' 'Marumo F' 'Okuno M' _journal_name_full 'Mineralogical Journal' _journal_volume 13 _journal_year 1987 _journal_page_first 260 _journal_page_last 270 _publ_section_title ; The crystal structure of high temperature form of kalsilite (KAlSiO4) at 950 C Note: B(1,2)'s corrected to obey symmetry restrictions Note: Synthetic sample Note: x(O1) adjusted to match reported bond lengths ; _database_code_amcsd 0014429 _chemical_formula_sum 'K Al Si O4' _cell_length_a 5.30 _cell_length_b 5.30 _cell_length_c 8.65 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 210.426 _exptl_crystal_density_diffrn 2.496 _symmetry_space_group_name_H-M 'P 63 m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x-y,x,1/2+z' '-y,-x,z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x,-y,1/2+z' 'x,x-y,z' '-x+y,-x,z' 'y,x,1/2+z' 'y,-x+y,1/2+z' '-x+y,y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.00000 0.00000 0.25000 1.00000 0.11779 Al 0.33333 0.66667 0.05800 1.00000 0.03166 Si 0.33333 0.66667 0.43900 1.00000 0.07092 O1 0.50600 0.01200 0.98400 1.00000 0.08486 O2 0.40700 0.74100 0.25000 0.16667 0.04306 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 0.10993 0.10993 0.12130 0.05497 0.00000 0.00000 Al 0.03522 0.03522 0.02653 0.01761 0.00000 0.00000 Si 0.06937 0.06937 0.07581 0.03469 0.00000 0.00000 O1 0.07898 0.06617 0.10993 0.04589 -0.01408 0.00402