data_global _chemical_name_mineral 'Limousinite' loop_ _publ_author_name 'Hatert F' 'Dal Bo F' 'Bruni Y' 'Meisser N' 'Vignola P' 'Risplendente A' 'Chatenet F X' 'Lebocey J' _journal_name_full 'The Canadian Mineralogist' _journal_volume 58 _journal_year 2020 _journal_page_first 815 _journal_page_last 827 _publ_section_title ; Limousinite, BaCa[Be4P4O16]*6H2O, a new beryllophosphate mineral with a phillipsite-type framework ; _database_code_amcsd 0020955 _chemical_compound_source 'Vilatte-Haute pegmatite, Limousin, Haute-Vienne, France' _chemical_formula_sum 'Ba.946 Ca.954 P4 Be4 O21.559 H11.684' _cell_length_a 9.4958 _cell_length_b 13.6758 _cell_length_c 13.4696 _cell_angle_alpha 90 _cell_angle_beta 90.398 _cell_angle_gamma 90 _cell_volume 1749.156 _exptl_crystal_density_diffrn 2.600 _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_occupancy _atom_site_U_iso_or_equiv Ba 0.78550 0.09330 0.25120 0.13700 0.02270 Ba1 0.73530 0.09312 0.25000 0.80900 0.01850 Ca 0.15550 0.24480 0.12680 0.07700 0.00300 Ca1 0.11910 0.28450 0.13907 0.54500 0.01850 Ca2 0.37860 0.28170 0.36220 0.33200 0.06400 P1 0.91470 0.14375 0.01714 1.00000 0.01330 P2 0.58680 0.14477 0.48613 1.00000 0.01340 P3 0.41003 0.01095 0.13990 1.00000 0.01580 P4 0.08646 0.01036 0.35971 1.00000 0.01390 Be1 0.59860 0.13810 0.01410 1.00000 0.00960 Be2 0.90250 0.14040 0.48370 1.00000 0.00890 Be3 0.10360 0.01570 0.13530 1.00000 0.01230 Be4 0.39500 0.01530 0.36500 1.00000 0.01430 O1 0.97880 0.08920 0.38600 1.00000 0.02140 O2 0.00350 0.10920 0.10570 1.00000 0.02300 O3 0.56350 0.08800 0.58270 1.00000 0.02370 O4 0.96130 0.24930 -0.00330 1.00000 0.01950 O5 0.73960 0.13910 0.45240 1.00000 0.01930 O6 0.54060 0.24980 0.50370 1.00000 0.01970 O7 0.49730 0.10330 0.40190 1.00000 0.02660 O8 0.76120 0.13960 0.04950 1.00000 0.01950 O9 0.94230 0.08330 -0.07550 1.00000 0.02320 O10 0.05120 -0.08520 0.41420 1.00000 0.02520 O11 0.51890 0.08460 0.10500 1.00000 0.02600 O12 0.43290 -0.08880 0.09170 1.00000 0.03300 O13 0.07300 -0.01160 0.24970 1.00000 0.02500 O14 0.23360 0.04660 0.38800 1.00000 0.02210 O15 0.26300 0.04970 0.11450 1.00000 0.02650 O16 0.43360 -0.00170 0.25100 1.00000 0.02830 O-HW1A 0.80500 -0.09400 0.18100 0.40000 0.03700 O-HW1B 0.76600 -0.07720 0.12700 0.61000 0.07100 OW2 0.57760 0.26940 0.24700 0.94300 0.04500 OW3 0.94100 0.26820 0.26100 0.93200 0.04160 O-HW4 0.26080 0.22930 0.00570 0.89000 0.09400 O-HW5 0.72700 -0.07910 0.38630 0.90800 0.05000 O-HW6 0.28150 0.22510 0.25620 0.87600 0.05900 HW1 0.82100 -0.09700 0.11000 1.00000 0.04000 HW2A 0.48900 0.26300 0.23600 1.00000 0.06000 HW2B 0.60400 0.31400 0.20700 1.00000 0.01000 H1A 0.69200 -0.09600 0.31800 1.00000 0.01000 H1B 0.86300 0.28800 0.23600 1.00000 0.01000 H1C 0.92300 0.25000 0.32000 1.00000 0.02000 H1D 0.23000 0.28900 -0.01600 1.00000 0.01000 H1E 0.17700 0.23200 0.23900 1.00000 0.01000 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 Ba1 0.02060 0.02120 0.01380 0.00040 -0.00237 -0.00082 Ca1 0.00830 0.02260 0.02450 -0.00380 -0.00350 0.00790 Ca2 0.07400 0.07900 0.03800 0.01500 0.00200 -0.01300 P1 0.01640 0.01120 0.01230 0.00010 0.00180 -0.00050 P2 0.01450 0.01150 0.01430 -0.00080 0.00140 0.00090 P3 0.01870 0.01820 0.01040 -0.00440 0.00060 -0.00020 P4 0.01650 0.01490 0.01010 0.00250 0.00090 0.00020 Be1 0.00600 0.01300 0.00900 -0.00200 -0.00200 0.00000 Be2 0.01500 0.00400 0.00700 0.00100 0.00100 0.00100 Be3 0.01800 0.01000 0.00900 0.00000 0.00000 -0.00200 Be4 0.01400 0.01700 0.01200 -0.00300 0.00200 -0.00100 O1 0.01900 0.02000 0.02500 0.00590 0.00330 -0.00390 O2 0.02600 0.02000 0.02200 0.00740 -0.00290 0.00260 O3 0.02500 0.02200 0.02400 0.00420 0.00570 0.01140 O4 0.02300 0.01400 0.02100 -0.00220 0.00110 0.00220 O5 0.01510 0.02700 0.01590 -0.00040 0.00320 -0.00290 O6 0.01690 0.01300 0.02900 0.00130 0.00240 -0.00090 O7 0.02300 0.02600 0.03000 -0.00840 -0.00390 -0.00750 O8 0.01700 0.02000 0.02100 -0.00310 0.00230 -0.00170 O9 0.02600 0.02500 0.01900 -0.00370 0.00430 -0.00820 O10 0.03400 0.02200 0.01900 -0.00140 -0.00710 0.00790 O11 0.01800 0.02800 0.03200 -0.00380 0.00320 0.01060 O12 0.05100 0.02200 0.02600 0.00100 -0.00800 -0.00670 O13 0.03400 0.03100 0.01040 -0.00250 0.00210 -0.00130 O14 0.01700 0.02700 0.02200 0.00140 -0.00200 -0.00370 O15 0.01800 0.03300 0.02900 -0.00470 -0.00140 0.00510 O16 0.03300 0.04100 0.01100 0.00400 0.00180 -0.00030 O-HW1A 0.02400 0.03800 0.04900 -0.01400 0.02200 -0.01200 O-HW1B 0.04700 0.03700 0.13000 0.00900 0.00500 0.00800 OW2 0.07500 0.02200 0.03900 0.00700 0.01600 0.01000 OW3 0.07100 0.02800 0.02600 0.00200 0.00700 0.00000 O-HW4 0.03000 0.12300 0.12900 -0.00400 -0.00400 -0.04800 O-HW5 0.02800 0.03000 0.09100 -0.00200 -0.00300 0.00300 O-HW6 0.05800 0.04200 0.07600 0.01300 0.00300 0.00200