data_global _chemical_name_mineral 'Devilline' loop_ _publ_author_name 'Sabelli C' 'Zanazzi P F' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 1182 _journal_page_last 1189 _publ_section_title ; The crystal structure of devillite Note: z-coordinate of Cu7 altered to match reported bond lengths ; _database_code_amcsd 0009434 _chemical_compound_source 'Herrengrund, Hungary' _chemical_formula_sum 'Ca Cu4 S2 O17 H12' _cell_length_a 20.870 _cell_length_b 6.135 _cell_length_c 22.191 _cell_angle_alpha 90 _cell_angle_beta 102.73 _cell_angle_gamma 90 _cell_volume 2771.439 _exptl_crystal_density_diffrn 3.080 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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_U_iso_or_equiv Ca1 0.00710 0.33140 0.15020 0.01494 Ca2 0.51050 0.66700 0.15060 0.01722 Cu1 0.24690 0.49840 0.00020 0.02406 Cu2 0.25420 0.00180 0.00240 0.02432 Cu3 0.25600 0.75780 0.12420 0.02419 Cu4 0.25910 0.25460 0.12580 0.02596 Cu5 0.25000 0.51990 0.25150 0.02115 Cu6 0.25000 0.02110 0.24820 0.02280 Cu7 0.24360 0.25380 0.37410 0.02596 Cu8 0.24580 0.75920 0.37360 0.02609 S1 0.10600 0.06100 0.05330 0.01583 S2 0.09570 0.03020 0.28540 0.01482 S3 0.40310 0.46170 0.21250 0.01608 S4 0.39470 0.43650 0.44630 0.01608 O1 0.08340 0.34300 0.49090 0.01431 O2 0.05950 0.86720 0.05480 0.02672 O3 0.08960 0.21960 0.10000 0.01887 O4 0.17540 0.01450 0.06600 0.02280 O5 0.08180 0.18020 0.23230 0.02140 O6 0.05960 0.84470 0.26720 0.06041 O7 0.06810 0.11600 0.33750 0.03445 O8 0.16720 0.99680 0.30650 0.02710 O9 0.42850 0.37440 0.16240 0.02786 O10 0.33280 0.49060 0.19380 0.02457 O11 0.41260 0.29680 0.26520 0.05383 O12 0.43410 0.69250 0.22670 0.01963 O13 0.40600 0.27210 0.39930 0.04889 O14 0.32320 0.48160 0.42980 0.02356 O15 0.40590 0.17620 0.00850 0.02736 O16 0.42540 0.65170 0.44610 0.02571 O-H17 0.29230 0.74160 0.04940 0.01735 O-H18 0.29140 0.25050 0.05220 0.01406 O-H19 0.20790 0.48980 0.08730 0.01393 O-H20 0.30580 -0.00230 0.16310 0.01735 O-H21 0.21320 0.74440 0.19560 0.01102 O-H22 0.21280 0.25190 0.19590 0.02064 O-H23 0.29230 0.76670 0.30460 0.03432 O-H24 0.28890 0.24540 0.30540 0.01608 O-H25 0.19660 0.51340 0.33530 0.03420 O-H26 0.29410 0.98980 0.41450 0.04205 O-H27 0.20300 0.73210 0.44820 0.02128 O-H28 0.20200 0.25970 0.45000 0.02609 Wat29 0.07010 0.65670 0.16100 0.00963 Wat30 0.05770 0.53240 0.37730 0.03204 Wat31 0.04480 0.91120 0.45300 0.02964 Wat32 0.44030 0.59320 0.04410 0.04344 Wat33 0.45010 0.99310 0.11900 0.03369 Wat34 0.42130 0.84960 0.33730 0.00963