data_global _chemical_name_mineral 'Bergenite' loop_ _publ_author_name 'Locock A J' 'Burns P C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 41 _journal_year 2003 _journal_page_first 91 _journal_page_last 101 _publ_section_title ; The crystal structure of bergenite, a new geometrical isomer of the phosphuranylite group ; _database_code_amcsd 0005828 _chemical_formula_sum 'U9 Ba3.694 Ca2.306 P6 O64 H32' _cell_length_a 10.092 _cell_length_b 17.245 _cell_length_c 17.355 _cell_angle_alpha 90 _cell_angle_beta 113.678 _cell_angle_gamma 90 _cell_volume 2766.137 _exptl_crystal_density_diffrn 4.783 _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 U(1) 0.31190 0.39210 0.68230 1.00000 0.01200 U(2) 0.32340 0.60860 0.67790 1.00000 0.01300 U(3) 0.00020 0.39290 0.99420 1.00000 0.01200 U(4) 0.00000 0.50000 0.50000 1.00000 0.01600 U(5) 0.63820 0.50230 0.86030 1.00000 0.01400 Ba(1) 0.24940 0.48800 0.87860 0.96800 0.02600 Ca(1) 0.24940 0.48800 0.87860 0.03200 0.02600 Ba(2) 0.38880 0.65840 0.45820 0.87900 0.02400 Ca(2) 0.38880 0.65840 0.45820 0.12100 0.02400 Ca(1) 0.05380 0.69420 0.79740 1.00000 0.02500 P(1) 0.62780 0.30990 0.87030 1.00000 0.01300 P(2) 0.62390 0.69270 0.87190 1.00000 0.01400 P(3) 0.03520 0.68850 0.47290 1.00000 0.01600 O(1) 0.20430 0.50190 0.61310 1.00000 0.01900 O(2) 0.44800 0.59900 0.62800 1.00000 0.02500 O(3) 0.43600 0.39670 0.63140 1.00000 0.03300 O(4) 0.09080 0.48720 0.42890 1.00000 0.03400 O(5) 0.19640 0.38620 0.73810 1.00000 0.02100 O(6) 0.71670 0.50760 0.78460 1.00000 0.03400 O(7) 0.56530 0.50010 0.93940 1.00000 0.02200 O(8) 0.66460 0.24570 0.82060 1.00000 0.01300 O(9) 0.19970 0.62320 0.72840 1.00000 0.02500 O(10) 0.67920 0.75540 0.83070 1.00000 0.01600 O(11) 0.52700 0.63510 0.80510 1.00000 0.02000 O(12) 0.85760 0.49990 0.96640 1.00000 0.02100 O(13) -0.09980 0.63500 0.44300 1.00000 0.01900 O(14) 0.41010 0.50180 0.76350 1.00000 0.01700 O(15) 0.97470 0.38620 0.09060 1.00000 0.02900 O(16) 0.00500 0.75690 0.51790 1.00000 0.01600 O(17) 0.50640 0.36230 0.81130 1.00000 0.02700 O(18) 0.02650 0.39960 0.89840 1.00000 0.02000 Wat(19) 0.31590 0.33220 0.91600 1.00000 0.02400 O(20) 0.75340 0.36920 0.90700 1.00000 0.02600 O(21) 0.74630 0.63890 0.92800 1.00000 0.01500 O(22) 0.59120 0.27690 0.93890 1.00000 0.03600 Wat(23) 0.30160 0.64980 0.90930 1.00000 0.02400 O(24) 0.54250 0.72620 0.92070 1.00000 0.03000 O(25) 0.08210 0.71390 0.40420 1.00000 0.02900 O(26) 0.15290 0.63730 0.53840 1.00000 0.02900 Wat(27) -0.20830 0.67120 0.74110 1.00000 0.05400 Wat(28) -0.01990 0.53490 0.74900 1.00000 0.03500 Wat(29) -0.05880 0.74300 0.65580 1.00000 0.04700 Wat(30) 0.22150 0.80290 0.78580 1.00000 0.04100 Wat(31) 0.66130 0.48910 0.60640 1.00000 0.07100 Wat(32) -0.29980 0.63750 0.56290 1.00000 0.05900 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 U(1) 0.01100 0.00600 0.01400 0.00100 -0.00200 -0.00100 U(2) 0.01100 0.00700 0.01500 0.00000 -0.00100 0.00000 U(3) 0.00800 0.00700 0.01700 -0.00100 0.00100 0.00000 U(4) 0.01500 0.01100 0.01500 0.00100 -0.00200 0.00100 U(5) 0.01000 0.01200 0.01600 0.00100 0.00100 0.00100 Ba(1) 0.02200 0.01900 0.03100 -0.00600 0.00600 -0.00400 Ca(1) 0.02200 0.01900 0.03100 -0.00600 0.00600 -0.00400 Ba(2) 0.03000 0.01500 0.02500 0.00100 0.00900 -0.00200 Ca(2) 0.03000 0.01500 0.02500 0.00100 0.00900 -0.00200 Ca(1) 0.03000 0.01900 0.02900 -0.00800 0.01600 -0.00500 P(1) 0.00700 0.00300 0.01900 0.00100 -0.00400 0.00000 P(2) 0.01600 0.00200 0.01800 -0.00100 0.00100 0.00300 P(3) 0.01400 0.00200 0.02100 -0.00200 -0.00300 -0.00100