data_global _chemical_name_mineral 'Scapolite' loop_ _publ_author_name 'Sherriff B L' 'Sokolova E V' 'Kabalov Y K' 'Teertstra D K' 'Kunath-Fandrei G' 'Goetz S' 'Jager C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 36 _journal_year 1998 _journal_page_first 1267 _journal_page_last 1283 _publ_section_title ; Intermediate scapolite: 29Si MAS and 26Al SATRAS NMR spectroscopy and Rietveld structure-refinement Sample: PAM-5 ; _database_code_amcsd 0005575 _chemical_formula_sum 'Na2.4 K.2 Ca1.32 Si8.08 Al3.92 Cl.58 S.13 O24.52' _cell_length_a 12.0739 _cell_length_b 12.0739 _cell_length_c 7.5806 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1105.093 _exptl_crystal_density_diffrn 2.601 _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 NaM 0.53870 0.61630 0.74500 0.60000 0.04433 KM 0.53870 0.61630 0.74500 0.05000 0.04433 CaM 0.53870 0.61630 0.74500 0.33000 0.04433 SiT1 0.66050 0.58970 0.25000 1.00000 0.02343 SiT2 0.16400 0.91200 0.04300 0.51000 0.02153 AlT2 0.16400 0.91200 0.04300 0.49000 0.02153 SiT3 0.08900 0.66300 0.95600 0.51000 0.02280 AlT3 0.08900 0.66300 0.95600 0.49000 0.02280 ClA 0.25000 0.25000 0.25000 0.58000 0.08866 SA 0.25000 0.25000 0.25000 0.13000 0.08866 O1 0.60450 0.70670 0.24900 1.00000 0.02280 O2 0.12750 0.94100 0.25700 1.00000 0.03040 O3 0.19500 0.60300 0.04100 1.00000 0.02913 O4 0.09700 0.79700 0.96400 1.00000 0.02533 O5 0.62000 0.52300 0.07900 1.00000 0.01646 O6 0.97800 0.62300 0.07000 1.00000 0.03926 O10 0.26800 0.35000 0.35600 0.13000 0.04433