data_global _chemical_name_mineral 'Girvasite' loop_ _publ_author_name 'Krivovichev S V' 'Chernyatieva A P' 'Britvin S N' 'Yakovenchuk V N' _journal_name_full 'Russian Geology and Geophysics' _journal_volume 56 _journal_year 2015 _journal_page_first 155 _journal_page_last 163 _publ_section_title ; The crystal structure of girvasite, NaCa2Mg3(PO4)3(CO3)(H2O)6, a complex phosphate-carbonate hydrate based upon electroneutral heteropolyhedral layers Note: T = 173 K ; _database_code_amcsd 0020967 _chemical_compound_source 'Zhelezny mine, Kovdor massif, Kola Peninsula, Russia' _chemical_formula_sum 'Na Ca2 Mg3 P3 C O21 H12' _cell_length_a 6.4784 _cell_length_b 12.2313 _cell_length_c 21.3494 _cell_angle_alpha 90 _cell_angle_beta 89.624 _cell_angle_gamma 90 _cell_volume 1691.674 _exptl_crystal_density_diffrn 2.470 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Na 0.14773 0.20757 0.10527 0.00967 Ca1 0.43801 0.02010 0.24993 0.00498 Ca2 0.67971 0.25007 0.34862 0.00569 Mg1 0.94562 0.15856 0.71836 0.00452 Mg2 0.62007 0.07221 0.11156 0.00610 Mg3 0.25003 0.02842 0.63224 0.00447 P1 0.43834 0.23332 0.71983 0.00503 P2 0.90536 0.07165 0.23088 0.00465 P3 0.75175 0.03410 0.59453 0.00535 C 0.70530 0.03834 0.91051 0.00700 O1 0.27129 0.14992 0.69957 0.00614 O2 0.56724 0.00685 0.63779 0.00730 O3 0.91068 0.00191 0.75458 0.00650 O4 0.47074 0.18180 0.16814 0.00730 O5 0.37361 0.20668 0.28045 0.00720 O6 0.76394 0.00945 0.18514 0.00700 O7 0.97151 0.17966 0.20125 0.00680 O8 0.77604 0.08853 0.29220 0.00640 O9 0.63732 0.17091 0.73697 0.00642 O10 0.93679 0.08097 0.63212 0.00660 O11 0.17690 0.07033 0.43966 0.00740 O12 0.68505 0.12025 0.54579 0.00730 Ow13 0.02777 0.19752 0.81492 0.00770 O14 0.33790 0.05346 0.06098 0.00760 Ow15 0.79611 0.17783 0.05795 0.00920 O16 0.60557 0.05677 0.85916 0.00710 Ow17 0.23630 0.05055 0.94354 0.00820 Ow18 0.79694 0.11022 0.42313 0.00750 O19 0.82946 0.10907 0.93232 0.00880 Ow20 0.28478 0.13485 0.55629 0.00830 Ow21 0.42020 0.24607 0.42432 0.01120 H131 0.13100 0.23600 0.80910 0.02400 H132 0.07900 0.14100 0.82490 0.02800 H151 0.75200 0.24900 0.05750 0.04300 H152 0.79700 0.15700 0.01930 0.04300 H171 0.26300 0.05400 0.98290 0.03700 H172 0.11300 0.06200 0.93930 0.02100 H181 0.92100 0.10500 0.43030 0.04500 H182 0.74000 0.11600 0.45630 0.05300 H201 0.40300 0.13500 0.54960 0.02000 H202 0.23300 0.10900 0.52220 0.02700 H211 0.35700 0.30000 0.42890 0.01800 H212 0.32800 0.18700 0.42720 0.02100 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 Na 0.01010 0.00950 0.00950 -0.00030 0.00040 -0.00020 Ca1 0.00456 0.00468 0.00571 -0.00038 -0.00021 0.00018 Ca2 0.00591 0.00536 0.00578 0.00050 0.00005 -0.00011 Mg1 0.00400 0.00420 0.00540 0.00011 0.00015 -0.00011 Mg2 0.00660 0.00640 0.00520 0.00064 -0.00069 -0.00027 Mg3 0.00430 0.00450 0.00460 0.00038 -0.00028 -0.00036 P1 0.00461 0.00477 0.00571 -0.00019 -0.00014 0.00005 P2 0.00452 0.00458 0.00486 0.00004 -0.00021 -0.00020 P3 0.00491 0.00592 0.00522 -0.00003 -0.00008 -0.00029 C 0.00710 0.00730 0.00660 0.00110 0.00050 -0.00010 O1 0.00580 0.00520 0.00740 -0.00130 -0.00020 -0.00110 O2 0.00620 0.00960 0.00630 -0.00070 0.00120 0.00060 O3 0.00490 0.00590 0.00860 0.00070 -0.00110 0.00060 O4 0.00690 0.00650 0.00860 0.00060 -0.00060 -0.00180 O5 0.00730 0.00670 0.00760 0.00080 0.00060 0.00130 O6 0.00780 0.00660 0.00670 0.00010 -0.00190 -0.00110 O7 0.00740 0.00490 0.00810 -0.00050 0.00100 0.00150 O8 0.00740 0.00630 0.00560 0.00080 0.00040 0.00000 O9 0.00590 0.00600 0.00730 0.00050 -0.00060 0.00050 O10 0.00510 0.00790 0.00700 -0.00030 -0.00050 -0.00160 O11 0.00680 0.00740 0.00780 0.00070 -0.00040 -0.00210 O12 0.00670 0.00850 0.00660 0.00070 -0.00120 0.00150 Ow13 0.00700 0.00730 0.00870 -0.00050 0.00070 0.00130 O14 0.01050 0.00520 0.00710 -0.00120 -0.00110 0.00160 Ow15 0.01240 0.00740 0.00800 0.00030 0.00030 -0.00120 O16 0.00770 0.00690 0.00680 -0.00020 -0.00170 0.00030 Ow17 0.00890 0.00870 0.00700 0.00060 -0.00050 -0.00050 Ow18 0.00660 0.00940 0.00650 0.00090 0.00000 -0.00030 O19 0.00800 0.00920 0.00920 -0.00190 -0.00200 -0.00100 Ow20 0.00700 0.01110 0.00670 -0.00080 -0.00090 0.00030 Ow21 0.01050 0.00810 0.01490 0.00070 0.00430 -0.00010