data_global _chemical_name_mineral 'Spurrite' loop_ _publ_author_name 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1489 _journal_page_last 1500 _publ_section_title ; The structure of spurrite, tilleyite and scawtite, and relationships to other silicate-carbonate minerals ; _database_code_amcsd 0006059 _chemical_compound_source 'Cornet Hill, Apuseni Mountains, Romania' _chemical_formula_sum 'Ca5 Si2 C O11' _cell_length_a 10.484 _cell_length_b 6.712 _cell_length_c 14.156 _cell_angle_alpha 90 _cell_angle_beta 101.27 _cell_angle_gamma 90 _cell_volume 976.930 _exptl_crystal_density_diffrn 3.023 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+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 0.14005 0.66295 0.07182 0.01010 Ca2 0.03225 0.24170 0.61152 0.01140 Ca3 0.23999 0.05991 0.45584 0.00920 Ca4 0.04556 0.99104 0.83065 0.00860 Ca5 0.13164 0.50700 0.82619 0.00840 Si1 0.13420 0.22410 0.05667 0.00650 Si2 0.02636 0.74940 0.60459 0.00620 C 0.18910 0.69900 0.28040 0.00900 O1 0.12350 0.24165 0.94040 0.01070 O2 0.14010 0.99730 0.09700 0.00970 O3 0.00790 0.33720 0.08360 0.01110 O4 0.26710 0.33260 0.10780 0.01420 O5 0.88430 0.15300 0.46620 0.01060 O6 0.89070 0.43050 0.33460 0.01050 O7 0.02270 0.07740 0.33000 0.01090 O8 0.10060 0.33830 0.46900 0.01010 O9 0.28580 0.69660 0.23540 0.01110 O10 0.07130 0.68990 0.23040 0.01130 O11 0.20880 0.71830 0.37100 0.01350 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 0.00900 0.00650 0.01400 0.00010 -0.00010 -0.00140 Ca2 0.01090 0.01210 0.01070 -0.00500 0.00060 0.00040 Ca3 0.00580 0.00600 0.01590 0.00010 0.00210 0.00020 Ca4 0.00680 0.00670 0.01190 0.00090 0.00090 -0.00020 Ca5 0.00690 0.00630 0.01160 0.00050 0.00110 -0.00050 Si1 0.00470 0.00440 0.01000 0.00000 0.00050 0.00010 Si2 0.00490 0.00430 0.00920 0.00030 0.00050 0.00000 C 0.00700 0.00700 0.01300 -0.00130 0.00140 0.00020 O1 0.01330 0.00780 0.01110 -0.00050 0.00220 0.00010 O2 0.00930 0.00590 0.01410 0.00000 0.00310 0.00100 O3 0.00930 0.00940 0.01520 0.00270 0.00350 -0.00080 O4 0.00790 0.01180 0.02080 -0.00430 -0.00190 0.00070 O5 0.00680 0.01080 0.01430 -0.00020 0.00240 0.00310 O6 0.01020 0.00740 0.01320 0.00170 0.00080 0.00280 O7 0.01110 0.00740 0.01420 0.00120 0.00250 -0.00240 O8 0.00670 0.01020 0.01300 -0.00110 0.00100 -0.00200 O9 0.00820 0.01040 0.01490 -0.00010 0.00300 -0.00020 O10 0.00620 0.01100 0.01540 -0.00030 -0.00120 0.00050 O11 0.01410 0.01370 0.01270 0.00020 0.00230 -0.00060