data_global _chemical_name_mineral 'Roscherite' loop_ _publ_author_name 'Fanfani L' 'Zanazzi P F' 'Zanzari A R' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 24 _journal_year 1977 _journal_page_first 169 _journal_page_last 178 _publ_section_title ; The crystal structure of a triclinic roscherite Note: B(3,3) changed from .00848 to .00488 to match reported Biso ; _database_code_amcsd 0015664 _chemical_compound_source 'Foote Mine, North Carolina, USA' _chemical_formula_sum 'Fe.42 Al.13 Mn4.04 Ca2.04 Mg.04 Be4 P6 O34 H16' _cell_length_a 15.921 _cell_length_b 11.965 _cell_length_c 6.741 _cell_angle_alpha 91.07 _cell_angle_beta 94.35 _cell_angle_gamma 89.99 _cell_volume 1280.202 _exptl_crystal_density_diffrn 2.889 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' '-x,-y,-z' '1/2-x,1/2-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 Fe3+ 0.00000 0.00000 0.50000 0.42000 0.01912 Al3+ 0.00000 0.00000 0.50000 0.13000 0.01912 Mn3+ 0.00000 0.00000 0.50000 0.12000 0.01912 Ca 0.00100 0.26110 0.24590 1.00000 0.01216 Mn2+A 0.17040 0.16200 -0.00780 0.98000 0.01039 Ca2+A 0.17040 0.16200 -0.00780 0.01000 0.01039 Mg2+A 0.17040 0.16200 -0.00780 0.01000 0.01039 Mn2+B 0.17060 -0.15860 0.49860 0.98000 0.01102 Ca2+B 0.17060 -0.15860 0.49860 0.01000 0.01102 Mg2+B 0.17060 -0.15860 0.49860 0.01000 0.01102 BeA 0.33050 0.17270 0.29650 1.00000 0.01089 BeB 0.33320 -0.17620 -0.20090 1.00000 0.01077 P1A 0.18520 0.12050 0.47520 1.00000 0.01013 P1B 0.18610 -0.12070 -0.01820 1.00000 0.00975 P2 0.00220 0.27610 0.74770 1.00000 0.00975 O1A 0.13780 0.01060 0.50430 1.00000 0.01355 O1B 0.14120 -0.00730 0.01000 1.00000 0.01469 O2A 0.27820 0.09600 0.43820 1.00000 0.01216 O2B 0.27980 -0.10120 -0.04760 1.00000 0.01267 O3A 0.14100 0.18590 0.30460 1.00000 0.01393 O3B 0.14170 -0.18710 -0.19420 1.00000 0.01330 O4A 0.18330 0.19220 0.67130 1.00000 0.01254 O4B 0.17950 -0.18870 0.17540 1.00000 0.01381 O5A 0.04060 0.20930 0.91950 1.00000 0.01507 O5B 0.03320 -0.19820 0.42860 1.00000 0.01507 O6A 0.06850 0.35200 0.66090 1.00000 0.01191 O6B 0.06700 -0.35170 0.17280 1.00000 0.01596 O-HA 0.30110 0.15870 0.06470 1.00000 0.01191 O-HB 0.30200 -0.16190 -0.43070 1.00000 0.01317 Wat1 0.00030 0.04460 0.21570 1.00000 0.01773 Wat2A 0.09440 0.42090 0.23540 1.00000 0.02039 Wat2B 0.09440 -0.41940 -0.27680 1.00000 0.01988 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 Fe3+ 0.01111 0.03429 0.01284 0.00385 0.00540 0.01067 Al3+ 0.01111 0.03429 0.01284 0.00385 0.00540 0.01067 Mn3+ 0.01111 0.03429 0.01284 0.00385 0.00540 0.01067 Ca 0.01085 0.01530 0.01117 0.00241 0.00578 -0.00053 Mn2+A 0.00766 0.01486 0.00901 0.00115 0.00297 0.00053 Ca2+A 0.00766 0.01486 0.00901 0.00115 0.00297 0.00053 Mg2+A 0.00766 0.01486 0.00901 0.00115 0.00297 0.00053 Mn2+B 0.01098 0.01399 0.00833 0.00337 0.00357 -0.00110 Ca2+B 0.01098 0.01399 0.00833 0.00337 0.00357 -0.00110 Mg2+B 0.01098 0.01399 0.00833 0.00337 0.00357 -0.00110 BeA 0.01392 0.00993 0.00954 0.00317 0.00595 -0.00322 BeB 0.00460 0.01784 0.01009 0.00202 0.00097 0.00534 P1A 0.00868 0.01378 0.00831 0.00164 0.00465 -0.00134 P1B 0.00996 0.01167 0.00879 0.00173 0.00384 -0.00041 P2 0.00804 0.01399 0.00769 0.00144 0.00416 -0.00179 O1A 0.01098 0.01378 0.01613 -0.00173 0.00308 -0.00163 O1B 0.02004 0.01240 0.01247 0.00471 0.00697 -0.00257 O2A 0.00958 0.01602 0.01199 0.00423 0.00659 0.00460 O2B 0.01162 0.01247 0.01412 0.00067 0.00497 -0.00485 O3A 0.01162 0.02059 0.01000 0.00327 0.00416 -0.00179 O3B 0.01149 0.01581 0.01256 -0.00221 0.00270 -0.00656 O4A 0.01162 0.01958 0.00709 -0.00010 0.00486 -0.00195 O4B 0.01711 0.02074 0.00494 0.00164 0.00876 0.00037 O5A 0.01366 0.02103 0.01057 0.00404 0.00335 -0.00236 O5B 0.01634 0.02132 0.00718 0.00019 0.00005 -0.00468 O6A 0.01021 0.01958 0.00716 0.00250 0.00676 0.00387 O6B 0.00868 0.02117 0.01881 -0.00087 0.00670 -0.00399 O-HA 0.01021 0.01552 0.00972 0.00048 0.00043 -0.00297 O-HB 0.01200 0.01965 0.00812 0.00279 0.00265 0.00069 Wat1 0.01519 0.02146 0.01709 0.00231 0.00605 0.00383 Wat2A 0.02388 0.02124 0.01668 0.00038 0.00589 -0.00244 Wat2B 0.01813 0.01972 0.02245 0.00520 0.00692 -0.00265