data_global _chemical_name_mineral 'Scapolite' loop_ _publ_author_name 'Sokolova E' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 1527 _journal_page_last 1554 _publ_section_title ; The crystal chemistry of the scapolite-group minerals. I. crystal structure and long-range order Note: S14 ; _database_code_amcsd 0006227 _chemical_compound_source 'Bolton, USA' _chemical_formula_sum '(Na1.2 Ca2.76 K.04) (Al4.84 Si7.16) O50.44 Cl.13 C3.48 S' _cell_length_a 12.1520 _cell_length_b 12.1520 _cell_length_c 7.5673 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1117.472 _exptl_crystal_density_diffrn 4.033 _symmetry_space_group_name_H-M 'P 42/n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,1/2-x,1/2-z' '-y,1/2+x,1/2+z' '1/2+x,1/2+y,-z' '1/2-x,1/2-y,z' '1/2-y,x,1/2-z' '1/2+y,-x,1/2+z' '-x,-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 Na 0.10784 0.03334 0.73943 0.30000 0.02460 Ca 0.10784 0.03334 0.73943 0.69000 0.02460 K 0.10784 0.03334 0.73943 0.01000 0.02460 Al1 0.58906 0.65851 0.74758 0.22000 0.00920 Si1 0.58906 0.65851 0.74758 0.78000 0.00920 Si2 0.90815 0.16476 0.54733 0.17000 0.01010 Al2 0.90815 0.16476 0.54733 0.83000 0.01010 Si3 0.66203 0.08781 0.46049 0.84000 0.00960 Al3 0.66203 0.08781 0.46049 0.16000 0.00960 O1 0.70846 0.59920 0.75160 1.00000 0.01700 O2 0.93670 0.12243 0.75940 1.00000 0.01550 O3 0.60141 0.19377 0.54800 1.00000 0.01770 O4 0.79521 0.09788 0.46130 1.00000 0.01680 O5 0.61553 0.98283 0.92340 1.00000 0.01950 O6 0.51849 0.61811 0.92440 1.00000 0.01850 Cl 0.25000 0.25000 0.75000 0.13000 0.03330 C 0.25800 0.25800 0.75000 0.87000 0.07300 O12 0.25800 0.25800 0.75000 0.87000 0.07300 O13 0.25800 0.25800 0.75000 0.87000 0.07300 O14 0.25800 0.25800 0.75000 0.87000 0.07300 S 0.25000 0.25000 0.75000 1.00000 0.03330 O15 0.25000 0.25000 0.75000 1.00000 0.03330 O16 0.25000 0.25000 0.75000 1.00000 0.03330 O17 0.25000 0.25000 0.75000 1.00000 0.03330 O18 0.25000 0.25000 0.75000 1.00000 0.03330 O7 0.36400 0.25200 0.74500 1.00000 0.02800 O8 0.21700 0.35500 0.74900 1.00000 0.02500 O9 0.20100 0.16800 0.75300 1.00000 0.10800