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: S8 ; _database_code_amcsd 0006221 _chemical_compound_source 'Madagascar' _chemical_formula_sum '(Na2.56 Ca1.16 K.28) (Al3.8 Si8.2) O46.52 Cl.73 C.72 S.09' _cell_length_a 12.0753 _cell_length_b 12.0753 _cell_length_c 7.5864 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1106.195 _exptl_crystal_density_diffrn 3.695 _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 0.11510 0.03730 0.73735 0.64000 0.03110 Ca 0.11510 0.03730 0.73735 0.29000 0.03110 K 0.11510 0.03730 0.73735 0.07000 0.03110 Al1 0.58894 0.65975 0.74730 0.01000 0.00850 Si1 0.58894 0.65975 0.74730 0.99000 0.00850 Si2 0.91015 0.16606 0.54828 0.16000 0.00930 Al2 0.91015 0.16606 0.54828 0.84000 0.00930 Si3 0.66330 0.08574 0.46107 0.90000 0.00910 Al3 0.66330 0.08574 0.46107 0.10000 0.00910 O1 0.70800 0.60160 0.75230 1.00000 0.01470 O2 0.94330 0.12800 0.76100 1.00000 0.01570 O3 0.60000 0.19150 0.54220 1.00000 0.01840 O4 0.79630 0.09720 0.46850 1.00000 0.01840 O5 0.61900 0.97950 0.92180 1.00000 0.01820 O6 0.52160 0.62180 0.92240 1.00000 0.01700 Cl 0.25000 0.25000 0.75000 0.73000 0.05470 C 0.28300 0.26500 0.75000 0.18000 -0.14000 O12 0.28300 0.26500 0.75000 0.18000 -0.14000 O13 0.28300 0.26500 0.75000 0.18000 -0.14000 O14 0.28300 0.26500 0.75000 0.18000 -0.14000 S 0.25000 0.25000 0.75000 0.09000 0.05470 O15 0.25000 0.25000 0.75000 0.09000 0.05470 O16 0.25000 0.25000 0.75000 0.09000 0.05470 O17 0.25000 0.25000 0.75000 0.09000 0.05470 O18 0.25000 0.25000 0.75000 0.09000 0.05470 O7 0.39300 0.25800 0.73000 1.00000 0.50000 O8 0.23300 0.36400 0.76000 1.00000 -0.02000 O9 0.22000 0.17200 0.75000 1.00000 -0.09000 O10 0.35700 0.27100 0.82200 1.00000 0.02800 O11 0.35200 0.27000 0.65700 1.00000 0.02600