data_global _chemical_name_mineral 'Seamanite' loop_ _publ_author_name 'Huminicki D M C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 923 _journal_page_last 928 _publ_section_title ; Hydrogen bonding in the crystal structure of seamanite ; _database_code_amcsd 0005774 _chemical_compound_source 'Chicagon mine, Iron County, Michigan, USA' _chemical_formula_sum 'Mn3 P B O10 H6' _cell_length_a 7.8231 _cell_length_b 15.1405 _cell_length_c 6.6999 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 793.574 _exptl_crystal_density_diffrn 3.119 _symmetry_space_group_name_H-M 'P b n m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-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 Mn(1) 0.27819 0.47584 0.25000 1.00000 0.01140 Mn(2) 0.35076 0.64067 0.50166 1.00000 0.01160 P 0.69328 0.55408 0.25000 1.00000 0.00720 B 0.00710 0.31510 0.25000 1.00000 0.01100 O(1) 0.46080 0.36880 0.25000 1.00000 0.01350 O(2) 0.18660 0.61620 0.25000 1.00000 0.01350 O(3) 0.03930 0.40940 0.25000 1.00000 0.01480 O(4) -0.18460 0.30270 0.25000 1.00000 0.01210 O(5) 0.08120 0.27330 0.07340 1.00000 0.01590 O(6) 0.72440 0.49640 0.06460 1.00000 0.01790 O(7) 0.50400 0.58460 0.25000 1.00000 0.01360 O(8) 0.81100 0.63480 0.25000 1.00000 0.01290 H(1) 0.39900 0.31400 0.21800 0.50000 0.04360 H(2) 0.06100 6.62100 0.25000 1.00000 0.03910 H(3) -0.04100 0.44600 0.32700 0.50000 0.04580 H(4) -0.21600 0.24000 0.25000 1.00000 0.07130 H(5) 0.10100 0.31700 -0.03100 1.00000 0.05610 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 Mn(1) 0.01280 0.01120 0.01030 0.01140 0.00050 0.00000 Mn(2) 0.01430 0.01120 0.00930 0.01160 0.00030 0.00040 P 0.00780 0.00690 0.00780 0.00720 -0.00060 0.00000 B 0.00990 0.00910 0.01390 0.01100 -0.00030 0.00000 O(1) 0.01260 0.01320 0.01450 0.01350 -0.00020 0.00000 O(2) 0.01060 0.01720 0.01280 0.01350 -0.00320 0.00000 O(3) 0.02080 0.01220 0.01150 0.01480 0.00190 -0.00220 O(4) 0.01020 0.01020 0.01580 0.01210 0.00120 0.00930 O(5) 0.01130 0.00900 0.02750 0.01590 0.00020 0.00230 O(6) 0.02470 0.01310 0.01600 0.01790 0.00500 0.00320 O(7) 0.01540 0.01100 0.01430 0.01360 0.00310 -0.00090 O(8) 0.01050 0.01510 0.01300 0.01290 -0.00050 0.01210