data_global _chemical_name_mineral 'Clinopyribole' loop_ _publ_author_name 'Yang H' 'Konzett J' 'Prewitt C T' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 1261 _journal_page_last 1266 _publ_section_title ; Crystal structure of a new (21)-clinopyribole synthesized at high temperature and pressure ; _database_code_amcsd 0002726 _chemical_formula_sum 'Mg5.84 Al1.22 Ca1.52 Na2.32 Si12 O36 K1.1 H2' _cell_length_a 9.8390 _cell_length_b 26.6471 _cell_length_c 5.2665 _cell_angle_alpha 90 _cell_angle_beta 106.25 _cell_angle_gamma 90 _cell_volume 1325.613 _exptl_crystal_density_diffrn 3.124 _symmetry_space_group_name_H-M 'A 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2-y,1/2-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 MgS1 0.50000 0.21880 0.50000 0.44000 ? AlS1 0.50000 0.21880 0.50000 0.56000 ? CaS2 0.50000 0.34820 0.50000 0.55000 ? NaS2 0.50000 0.34820 0.50000 0.45000 ? SiS 0.78170 0.28000 0.47740 1.00000 ? OS1 0.61100 0.27510 0.38200 1.00000 ? OS2 0.85270 0.33300 0.56530 1.00000 ? OS3 0.84600 0.24380 0.74300 1.00000 ? MgD1 0.00000 0.43980 0.00000 1.00000 ? MgD2 0.00000 0.12050 0.00000 0.95000 ? AlD2 0.00000 0.12050 0.00000 0.05000 ? MgD3 0.00000 0.00000 0.00000 1.00000 ? CaD4 0.00000 0.31320 0.00000 0.21000 ? NaD4 0.00000 0.31320 0.00000 0.71000 ? KD4 0.00000 0.31320 0.00000 0.05000 ? Mg4 0.00000 0.31320 0.00000 0.03000 ? SiD1 -0.27920 0.05790 0.02410 1.00000 ? SiD2 0.28980 0.11680 0.48030 1.00000 ? OD1 -0.11030 0.05840 0.10850 1.00000 ? OD2 0.11940 0.11600 0.39190 1.00000 ? OD3 0.10920 0.00000 0.39370 1.00000 ? OD4 0.36900 0.16870 0.55540 1.00000 ? OD5 0.34860 0.08600 0.25650 1.00000 ? OD6 -0.65540 0.08090 -0.24980 1.00000 ? OD7 -0.33660 0.00000 -0.02000 1.00000 ? KAD 0.50000 0.00000 0.50000 1.00000 ? HD 0.20000 0.00000 0.46100 1.00000 0.02660 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 MgS1 0.00859 0.01079 0.00894 0.00000 0.00363 0.00000 AlS1 0.00859 0.01079 0.00894 0.00000 0.00363 0.00000 CaS2 0.01808 0.01439 0.01554 0.00000 -0.00073 0.00000 NaS2 0.01808 0.01439 0.01554 0.00000 -0.00073 0.00000 SiS 0.00949 0.01079 0.00842 0.00000 0.00266 -0.00068 OS1 0.01175 0.02158 0.01476 0.00000 0.00266 -0.00478 OS2 0.02125 0.01079 0.01761 -0.00255 0.00944 -0.00273 OS3 0.01085 0.01439 0.01153 -0.00128 0.00387 0.00205 MgD1 0.01130 0.01079 0.00920 0.00000 0.00411 0.00000 MgD2 0.01040 0.01079 0.01088 0.00000 0.00218 0.00000 AlD2 0.01040 0.01079 0.01088 0.00000 0.00218 0.00000 MgD3 0.00994 0.01079 0.00932 0.00000 0.00242 0.00000 CaD4 0.01492 0.01439 0.01295 0.00000 0.00097 0.00000 NaD4 0.01492 0.01439 0.01295 0.00000 0.00097 0.00000 KD4 0.01492 0.01439 0.01295 0.00000 0.00097 0.00000 Mg4 0.01492 0.01439 0.01295 0.00000 0.00097 0.00000 SiD1 0.00859 0.01079 0.00738 0.00000 0.00242 0.00000 SiD2 0.00814 0.01079 0.00907 0.00000 0.00266 0.00000 OD1 0.00904 0.01079 0.01191 0.00128 0.00484 0.00068 OD2 0.00859 0.01079 0.00971 0.00000 0.00194 0.00205 OD3 0.01130 0.01439 0.01295 0.00000 0.00266 0.00000 OD4 0.01672 0.01439 0.01684 -0.00383 0.00605 -0.00137 OD5 0.00994 0.01439 0.01191 -0.00128 0.00097 -0.00205 OD6 0.00904 0.01799 0.01230 0.00000 0.00532 0.00205 OD7 0.01175 0.01079 0.01347 0.00000 0.00218 0.00000 KAD 0.03707 0.01799 0.02642 0.00000 -0.01548 0.00000