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: TANZ ; _database_code_amcsd 0005574 _chemical_formula_sum '(Na2.64 K.24 Ca1.12) Si8.16 Al3.84 Cl.7 S.1 C.12 O25.84' _cell_length_a 12.0642 _cell_length_b 12.0642 _cell_length_c 7.5796 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1103.172 _exptl_crystal_density_diffrn 2.681 _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 0.53970 0.61830 0.74100 0.66000 0.05066 KM 0.53970 0.61830 0.74100 0.06000 0.05066 CaM 0.53970 0.61830 0.74100 0.28000 0.05066 SiT1 0.65980 0.59040 0.24800 1.00000 0.02318 SiT2 0.16400 0.91300 0.04000 0.52000 0.02406 AlT2 0.16400 0.91300 0.04000 0.48000 0.02406 SiT3 0.08800 0.66500 0.95500 0.52000 0.02153 AlT3 0.08800 0.66500 0.95500 0.48000 0.02153 ClA 0.25000 0.25000 0.25000 0.70000 0.08106 SA 0.25000 0.25000 0.25000 0.10000 0.08106 CA 0.25000 0.25000 0.25000 0.12000 0.08106 O1 0.60230 0.70620 0.25400 1.00000 0.02533 O2 0.12640 0.94300 0.25500 1.00000 0.03293 O3 0.19400 0.60700 0.03900 1.00000 0.02786 O4 0.09700 0.79700 0.96500 1.00000 0.02660 O5 0.62300 0.52300 0.08300 1.00000 0.02533 O6 0.97700 0.62400 0.06900 1.00000 0.04306 O7 0.12600 0.26700 0.25000 0.12000 0.04433 O8 0.29000 0.34600 0.25000 0.12000 0.04433 O9 0.27600 0.16400 0.25000 0.12000 0.04433 O10 0.26800 0.35000 0.35600 0.10000 0.04433