# generated using pymatgen data_ZnCuHg4As7S12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33204626 _cell_length_b 9.55941448 _cell_length_c 28.23683249 _cell_angle_alpha 111.99308138 _cell_angle_beta 107.23525615 _cell_angle_gamma 107.87526739 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCuHg4As7S12 _chemical_formula_sum 'Zn3 Cu3 Hg12 As21 S36' _cell_volume 1966.78482325 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.22935632 0.73135626 0.83304177 1.0 Zn Zn1 1 0.25190422 0.75051290 0.49997577 1.0 Zn Zn2 1 0.22125297 0.73297199 0.16224495 1.0 Cu Cu3 1 0.77088736 0.51048158 0.75914212 1.0 Cu Cu4 1 0.76968242 0.50785469 0.41701895 1.0 Cu Cu5 1 0.73968335 0.49009547 0.08160612 1.0 Hg Hg6 1 0.22578393 0.47219504 0.91380737 1.0 Hg Hg7 1 0.50823757 0.75962376 0.75429932 1.0 Hg Hg8 1 0.25314492 0.51149580 0.58735980 1.0 Hg Hg9 1 0.51559816 0.30428652 0.92358157 1.0 Hg Hg10 1 0.75623935 0.23821554 0.83249606 1.0 Hg Hg11 1 0.50406457 0.72418358 0.40720251 1.0 Hg Hg12 1 0.24559887 0.54940836 0.25279993 1.0 Hg Hg13 1 0.51537568 0.26184269 0.58888176 1.0 Hg Hg14 1 0.76520380 0.25091681 0.49852954 1.0 Hg Hg15 1 0.49222425 0.74061788 0.10016518 1.0 Hg Hg16 1 0.51249598 0.26542470 0.25093922 1.0 Hg Hg17 1 0.74885129 0.25181097 0.16395930 1.0 As As18 1 0.99431619 0.88502645 0.69305373 1.0 As As19 1 0.00907740 0.98120186 0.83305371 1.0 As As20 1 0.00155108 0.46754815 0.67136362 1.0 As As21 1 0.98677460 0.93180236 0.37933815 1.0 As As22 1 0.16772382 0.17478343 0.71601441 1.0 As As23 1 0.54030911 0.53582922 0.84626798 1.0 As As24 1 0.01609593 0.99969281 0.49247044 1.0 As As25 1 0.00888820 0.47614788 0.33542304 1.0 As As26 1 0.16631301 0.19913192 0.38542409 1.0 As As27 1 0.46760981 0.01266857 0.67077902 1.0 As As28 1 0.55105913 0.54633608 0.51523759 1.0 As As29 1 0.99008084 0.96351928 0.15712678 1.0 As As30 1 0.99833833 0.48863707 0.00440388 1.0 As As31 1 0.02348783 0.93683584 0.61630495 1.0 As As32 1 0.17811569 0.01859759 0.29736592 1.0 As As33 1 0.45986206 0.00301602 0.32863630 1.0 As As34 1 0.50010995 0.51135265 0.16906752 1.0 As As35 1 0.85784652 0.03729055 0.66124078 1.0 As As36 1 0.49134885 0.03035671 0.00925561 1.0 As As37 1 0.84646088 0.05333775 0.33450612 1.0 As As38 1 0.69697304 0.88550907 0.94949606 1.0 S S39 1 0.99889150 0.54465614 0.93193984 1.0 S S40 1 0.22722735 0.21429670 0.92618417 1.0 S S41 1 0.99466906 0.53256696 0.59869617 1.0 S S42 1 0.22092891 0.74320979 0.75095224 1.0 S S43 1 0.99977454 0.75608287 0.49596882 1.0 S S44 1 0.26594306 0.49714059 0.83154118 1.0 S S45 1 0.52242674 0.50140368 0.75974608 1.0 S S46 1 0.22186784 0.22817248 0.58591693 1.0 S S47 1 0.47082586 0.24481049 0.82430318 1.0 S S48 1 0.96988294 0.73257691 0.16591776 1.0 S S49 1 0.23229342 0.74416015 0.41129199 1.0 S S50 1 0.98316676 0.53487680 0.25988863 1.0 S S51 1 0.79353684 0.00597892 0.85503657 1.0 S S52 1 0.27054780 0.50394656 0.49624262 1.0 S S53 1 0.50953949 0.98802851 0.92241482 1.0 S S54 1 0.53212283 0.79407307 0.67071213 1.0 S S55 1 0.49699262 0.98249725 0.58790271 1.0 S S56 1 0.52459444 0.48061314 0.42525913 1.0 S S57 1 0.19918582 0.18193243 0.25466244 1.0 S S58 1 0.00226142 0.75684580 0.84736125 1.0 S S59 1 0.48859221 0.26801526 0.49505782 1.0 S S60 1 0.21766994 0.76311730 0.08050355 1.0 S S61 1 0.22307013 0.47093278 0.14823963 1.0 S S62 1 0.78315216 0.51955152 0.67988061 1.0 S S63 1 0.74265150 0.23991392 0.74126685 1.0 S S64 1 0.54348092 0.69354496 0.32100728 1.0 S S65 1 0.44621958 0.23808909 0.15065283 1.0 S S66 1 0.47958022 0.45541220 0.07903202 1.0 S S67 1 0.78354324 0.52488044 0.33890784 1.0 S S68 1 0.78171520 0.99485368 0.50458022 1.0 S S69 1 0.74469438 0.23653811 0.39733773 1.0 S S70 1 0.47635458 0.97487602 0.24665668 1.0 S S71 1 0.55725241 0.80478534 0.99887775 1.0 S S72 1 0.77480883 0.99851426 0.17822844 1.0 S S73 1 0.78247005 0.55002063 0.01224829 1.0 S S74 1 0.76013719 0.24717046 0.07270488 1.0