data_global _chemical_name_mineral 'Romerite' loop_ _publ_author_name 'Westland R E' _journal_name_full 'Master's Thesis, Queen's University' _journal_volume 2012 _journal_year 2012 _journal_page_first 1 _journal_page_last 161 _publ_section_title ; New phases in the hydrous ferric sulfate system, a supporting argument that the mineral lausenite is of formula Fe2(SO4)3*5H2O and the crystal structure refinement and hydrogen bonding scheme of the minerals quenstedtite and romerite ; _database_code_amcsd 0021046 _chemical_compound_source 'Alcaparossa, Chile' _chemical_formula_sum 'Fe3 S4 O30 H28' _cell_length_a 6.4274 _cell_length_b 15.2490 _cell_length_c 6.3464 _cell_angle_alpha 89.72 _cell_angle_beta 100.79 _cell_angle_gamma 85.96 _cell_volume 609.400 _exptl_crystal_density_diffrn 2.191 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 Fe(1) 0.00000 0.00000 0.00000 1.00000 0.01600 Fe(2) 0.34140 0.31970 0.59700 1.00000 0.01100 S(1) 0.59520 0.16740 0.36520 1.00000 0.01300 S(2) 0.76280 0.38640 0.90830 1.00000 0.01200 O(1) 0.43360 0.20730 0.48640 1.00000 0.01700 O(1W) 0.24600 0.05140 -0.13210 1.00000 0.04100 O(2) 0.58590 0.21940 0.16760 1.00000 0.02200 O(2W) 0.11340 0.04890 0.30900 1.00000 0.03100 O(3) 0.80950 0.16940 0.49740 1.00000 0.01800 O(3W) 0.18030 -0.11700 0.09060 1.00000 0.04000 O(4) 0.54110 0.07730 0.32180 1.00000 0.02400 O(4W) 0.25980 0.25390 0.84590 1.00000 0.01800 O(5) 0.62690 0.32840 0.75880 1.00000 0.01900 O(5W) 0.03640 0.30840 0.44590 1.00000 0.01600 O(6) 0.64210 0.42220 0.06560 1.00000 0.01800 O(6W) 0.22310 0.43520 0.70000 1.00000 0.01800 O(7) 0.82760 0.45680 0.78050 1.00000 0.02000 O(7W) 0.38240 0.38810 0.33900 1.00000 0.01900 O(8) 0.95040 0.33110 0.01390 1.00000 0.01600 H(1) 0.31800 0.02300 -0.18900 1.00000 0.05700 H(2A) 0.30900 0.05500 -0.01800 0.50000 0.05900 H(2B) 0.27200 0.09840 -0.14800 0.50000 0.05900 H(3) 0.23000 0.05700 0.34500 1.00000 0.05000 H(4) 0.05500 0.07400 0.38500 1.00000 0.05400 H(5) 0.18400 -0.13540 0.20000 1.00000 0.03900 H(6) 0.22900 -0.15200 0.02100 1.00000 0.04800 H(7) 0.35700 0.24020 0.95100 1.00000 0.04200 H(8) 0.16600 0.27420 0.88300 1.00000 0.03400 H(9) -0.02200 0.27220 0.47100 1.00000 0.02800 H(10) 0.01100 0.31840 0.31300 1.00000 0.02700 H(11) 0.27900 0.46800 0.76800 1.00000 0.04100 H(12) 0.09200 0.43970 0.71900 1.00000 0.04300 H(13) 0.33100 0.43400 0.30900 1.00000 0.04800 H(14) 0.47300 0.38020 0.26800 1.00000 0.03400 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 Fe(1) 0.01600 0.01600 0.01500 0.00200 0.00300 -0.00100 Fe(2) 0.01000 0.01300 0.01100 0.00000 0.00200 -0.00100 S(1) 0.01100 0.01400 0.01200 0.00100 0.00300 -0.00100 S(2) 0.00900 0.01300 0.01200 0.00000 0.00200 -0.00100 O(1) 0.01700 0.01600 0.02100 0.00000 0.00900 -0.00500 O(1W) 0.04000 0.02900 0.06700 -0.01300 0.03700 -0.02200 O(2) 0.02000 0.03200 0.01500 0.00500 0.00400 0.00600 O(2W) 0.01900 0.04500 0.02900 0.00200 0.00100 -0.01900 O(3) 0.01400 0.02200 0.01700 -0.00100 0.00100 0.00300 O(3W) 0.06600 0.03600 0.01800 0.03100 0.01900 0.01000 O(4) 0.02100 0.01700 0.03800 -0.00300 0.01100 -0.01100 O(4W) 0.01400 0.02400 0.01500 0.00300 0.00600 0.00200 O(5) 0.01200 0.02300 0.02100 -0.00200 -0.00100 -0.00600 O(5W) 0.01300 0.02100 0.01400 -0.00500 0.00000 0.00200 O(6) 0.01700 0.01800 0.02200 -0.00100 0.01000 -0.00400 O(6W) 0.01400 0.01800 0.02400 -0.00200 0.00700 -0.00800 O(7) 0.01700 0.01800 0.02500 0.00200 0.00900 0.00500 O(7W) 0.02000 0.02000 0.02100 0.00500 0.01200 0.00600 O(8) 0.01200 0.02300 0.01400 0.00300 0.00100 0.00200