data_global _chemical_name_mineral 'Pyrrhotite' loop_ _publ_author_name 'Liles D C' 'de Villiers J P R' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 257 _journal_page_last 261 _publ_section_title ; Redetermination of structure of 5C pyrrhotite at low temperature and at room temperature T = 120 K ; _database_code_amcsd 0020728 _chemical_compound_source 'Silberberg mine, Bodenmais, Germany' _chemical_formula_sum 'Fe4.509 S5' _cell_length_a 6.8673 _cell_length_b 28.6536 _cell_length_c 6.8592 _cell_angle_alpha 90 _cell_angle_beta 119.975 _cell_angle_gamma 90 _cell_volume 1169.173 _exptl_crystal_density_diffrn 4.683 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-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 Fe1 0.46648 0.21539 0.75090 1.00000 0.00840 Fe2 0.00010 -0.09022 0.72880 0.50000 0.00990 Fe3 0.50140 0.11532 0.73340 1.00000 0.01410 Fe4 0.01910 -0.08458 0.27650 1.00000 0.01100 Fe5 -0.01130 0.01172 0.76610 1.00000 0.00970 Fe6 0.52690 0.31543 0.75060 1.00000 0.01080 Fe7 -0.03518 0.01518 0.21260 1.00000 0.00930 Fe8 0.98410 0.31513 0.75820 1.00000 0.01010 Fe9 0.00380 -0.17982 0.77310 0.49600 0.00840 Fe10 -0.47020 0.01493 0.78180 1.00000 0.00750 Fe11 0.47440 -0.08539 0.72460 1.00000 0.00950 Fe12 0.50830 0.01958 0.23330 0.87700 0.00860 Fe13 0.01100 0.11568 0.25560 1.00000 0.01280 Fe14 0.49370 0.21045 0.22520 0.87800 0.00980 Fe15 0.01268 0.21833 0.27720 1.00000 0.00900 Fe16 0.03225 0.21504 0.74660 1.00000 0.00800 Fe17 0.49700 -0.18685 0.73880 1.00000 0.01290 Fe18 -0.01180 0.11425 0.74410 1.00000 0.01190 Fe19 0.49640 0.11490 0.26440 0.28300 0.01590 Fe20 -0.50490 -0.08322 0.25690 1.00000 0.01260 S1 0.33100 -0.02954 0.41590 1.00000 0.00390 S2 0.33220 -0.03473 0.91620 1.00000 0.00530 S3 -0.16230 0.16557 0.41760 1.00000 0.00490 S4 0.16450 -0.13736 0.58160 1.00000 0.00670 S5 -0.17120 -0.04062 0.91670 1.00000 0.00610 S6 -0.16970 -0.03387 0.41550 1.00000 0.00490 S7 0.66900 0.26050 0.58520 1.00000 0.00580 S8 0.33200 0.16087 0.91260 1.00000 0.00710 S9 0.16290 0.06521 0.08040 1.00000 0.00520 S10 0.16410 0.06239 0.58090 1.00000 0.00570 S11 0.33370 0.16702 0.41530 1.00000 0.00540 S12 0.66880 0.26564 0.08440 1.00000 0.00570 S13 0.16880 0.26496 0.08490 1.00000 0.00440 S14 -0.33780 -0.13449 0.08120 1.00000 0.00560 S15 0.17090 0.27156 0.58790 1.00000 0.00330 S16 0.83550 0.16862 0.91690 1.00000 0.00490 S17 0.16460 -0.13160 0.08330 1.00000 0.00560 S18 -0.34160 -0.13465 0.57900 1.00000 0.00580 S19 0.66740 0.07015 0.08010 1.00000 0.00460 S20 0.66580 0.06412 0.58150 1.00000 0.00520