data_global _chemical_name_mineral 'Pectolite' loop_ _publ_author_name 'Prewitt C T' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 125 _journal_year 1967 _journal_page_first 298 _journal_page_last 316 _publ_section_title ; Refinement of the structure of pectolite, Ca2NaHSi3O9 ; _database_code_amcsd 0010648 _chemical_compound_source 'Erie railroad cut, Bergen Hill, New Jersey, USA' _chemical_formula_sum 'Ca2 Na H Si3 O9' _cell_length_a 7.988 _cell_length_b 7.04 _cell_length_c 7.025 _cell_angle_alpha 90.52 _cell_angle_beta 95.18 _cell_angle_gamma 102.47 _cell_volume 383.994 _exptl_crystal_density_diffrn 2.875 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.85480 0.59360 0.14490 ? Ca2 0.84670 0.08390 0.14050 ? Na 0.55240 0.25960 0.34330 ? H 0.16200 0.62500 0.53000 0.03166 Si1 0.21850 0.40150 0.33740 ? Si2 0.21500 0.95440 0.34400 ? Si3 0.45050 0.73530 0.14470 ? O1 0.65260 0.78710 0.12800 ? O2 0.33000 0.70430 -0.05350 ? O3 0.18640 0.49600 0.53950 ? O4 0.17830 0.84650 0.54110 ? O5 0.06330 0.38600 0.17330 ? O6 0.06000 0.89610 0.17680 ? O7 0.39920 0.53490 0.27200 ? O8 0.39550 0.90920 0.27460 ? O9 0.26280 0.19080 0.38510 ? 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 Ca1 0.00550 0.00311 0.00644 -0.00027 0.00110 -0.00024 Ca2 0.00489 0.00335 0.00644 0.00000 0.00110 -0.00024 Na 0.00672 0.01818 0.01809 -0.00108 0.00385 0.00000 Si1 0.00305 0.00096 0.00347 -0.00054 -0.00055 -0.00024 Si2 0.00305 0.00144 0.00347 -0.00027 -0.00028 -0.00073 Si3 0.00092 0.00263 0.00322 -0.00081 0.00000 0.00000 O1 0.00336 0.00311 0.00669 0.00000 0.00165 0.00073 O2 0.00397 0.00598 0.00099 -0.00054 -0.00055 -0.00024 O3 0.00702 0.00335 0.00273 0.00243 -0.00055 -0.00097 O4 0.00916 0.00383 0.00297 -0.00054 0.00110 -0.00049 O5 0.00458 0.00431 0.00322 -0.00054 -0.00028 0.00073 O6 0.00336 0.00478 0.00520 -0.00054 -0.00165 -0.00195 O7 0.00214 0.00287 0.00743 -0.00189 0.00000 0.00170 O8 0.00092 0.00383 0.00917 -0.00135 0.00028 -0.00365 O9 0.00397 0.00144 0.00595 -0.00054 -0.00083 -0.00049