data_global _chemical_name_mineral 'Benyacarite' loop_ _publ_author_name 'Demartin F' 'Pilati T' 'Gay H D' 'Gramaccioli C M' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 208 _journal_year 1993 _journal_page_first 57 _journal_page_last 71 _publ_section_title ; The crystal structure of a mineral related to paulkerrite ; _database_code_amcsd 0011061 _chemical_compound_source 'granitic pegmatites in Cerro Blanco, Tanti, Cordoba, Argentina' _chemical_formula_sum 'Mn1.5 Fe1.78 Mg.08 Ti1.56 Al.14 P4 F.8 O32.76 K.32 H23.2' _cell_length_a 10.561 _cell_length_b 20.585 _cell_length_c 12.516 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2720.956 _exptl_crystal_density_diffrn 2.347 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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 MnM1 0.50330 0.24517 0.23961 0.75000 0.01620 FeM1 0.50330 0.24517 0.23961 0.21000 0.01620 MgM1 0.50330 0.24517 0.23961 0.04000 0.01620 FeM2 0.66250 -0.00457 0.26007 0.68000 0.01230 TiM2 0.66250 -0.00457 0.26007 0.28000 0.01230 AlM2 0.66250 -0.00457 0.26007 0.07000 0.01230 Ti 0.50000 0.50000 0.00000 1.00000 0.01280 P1 0.41520 0.08940 0.29400 1.00000 0.01320 P2 0.58920 0.40270 0.19650 1.00000 0.01040 F 0.14340 0.50300 0.59700 0.40000 0.03300 O-H 0.14340 0.50300 0.59700 0.60000 0.03300 OK 0.78020 0.14810 0.94540 0.78000 0.04700 K 0.78020 0.14810 0.94540 0.16000 0.04700 O1 0.40540 0.16290 0.28530 1.00000 0.02200 O2 0.53330 0.06460 0.23630 1.00000 0.01900 O3 0.41740 0.06830 0.41190 1.00000 0.01900 O4 0.29540 0.06160 0.24020 1.00000 0.01800 O5 0.59390 0.32930 0.19060 1.00000 0.02100 O6 0.47090 0.42610 0.25810 1.00000 0.01500 O7 0.58940 0.43070 0.08260 1.00000 0.02000 O8 0.70870 0.42610 0.25490 1.00000 0.02000 O9 0.65030 0.18690 0.17610 1.00000 0.03700 O10 0.41720 0.24010 0.07790 1.00000 0.03100 O11 0.35440 0.30440 0.30720 1.00000 0.03300 O12 0.59260 0.25000 0.39620 1.00000 0.03700 O13 0.16240 0.50500 0.91200 1.00000 0.02200 O14 0.23940 0.14050 0.06020 1.00000 0.04700 O15 0.03060 0.40590 0.00910 1.00000 0.05300 H9a 0.64060 0.14830 0.19530 1.00000 0.05000 H9b 0.75000 0.18160 0.19530 1.00000 0.05000 H10a 0.38870 0.28320 0.08200 1.00000 0.05000 H11a 0.35940 0.34950 0.30460 1.00000 0.05000 H11b 0.27730 0.31630 0.33390 1.00000 0.05000 H12a 0.64060 0.19920 0.41800 1.00000 0.05000 H12b 0.55650 0.25000 0.47270 1.00000 0.05000 H13a 0.64060 0.03320 0.05660 1.00000 0.05000 H13b 0.72270 0.00100 0.02930 1.00000 0.05000 H14a 0.75000 0.09960 0.38870 1.00000 0.05000 H14b 0.69340 0.11720 0.47070 1.00000 0.05000 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 MnM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170 FeM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170 MgM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170 FeM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310 TiM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310 AlM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310 Ti 0.01730 0.01420 0.00700 0.00000 -0.00510 0.00020 P1 0.01600 0.01370 0.01000 -0.00200 -0.00200 -0.00010 P2 0.00740 0.01410 0.00960 0.00160 -0.00040 0.00050 F 0.02900 0.04200 0.02800 0.00300 -0.00100 0.00200 O-H 0.02900 0.04200 0.02800 0.00300 -0.00100 0.00200 OK 0.05100 0.03600 0.05400 0.01400 -0.00700 0.01800 K 0.05100 0.03600 0.05400 0.01400 -0.00700 0.01800 O1 0.02700 0.01800 0.02200 0.00200 0.00300 0.00100 O2 0.01800 0.02400 0.01600 0.00000 0.00000 0.00000 O3 0.02300 0.02200 0.01300 0.00200 -0.00100 0.00100 O4 0.01400 0.02100 0.01900 -0.00400 -0.00400 0.00000 O5 0.02000 0.01800 0.02400 0.00200 -0.00300 -0.00200 O6 0.01400 0.02000 0.01100 0.00300 0.00400 0.00500 O7 0.01700 0.03000 0.01300 0.00700 0.00000 0.00200 O8 0.01800 0.02400 0.01700 -0.00400 -0.00500 -0.00100 O9 0.02800 0.02600 0.05600 0.00100 -0.00900 -0.00800 O10 0.03700 0.02500 0.03100 0.00500 -0.00300 0.00300 O11 0.02600 0.02200 0.05100 0.00600 0.01200 0.00300 O12 0.03500 0.04200 0.03300 0.00200 -0.00100 0.00300 O13 0.01900 0.03000 0.01700 -0.00400 -0.00500 0.00600 O14 0.08100 0.03600 0.02300 -0.02400 -0.01800 0.00700 O15 0.06100 0.04700 0.05200 0.00600 0.01900 0.00400