# generated using pymatgen data_CdHg3C6S6(N3Cl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.47816215 _cell_length_b 21.47816215 _cell_length_c 21.47816205 _cell_angle_alpha 30.73005636 _cell_angle_beta 30.73005636 _cell_angle_gamma 30.73005476 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHg3C6S6(N3Cl)2 _chemical_formula_sum 'Cd4 Hg12 C24 S24 N24 Cl8' _cell_volume 2294.16674238 _cell_formula_units_Z 4 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 Cd Cd0 1 0.22426000 0.22426000 0.22426000 1.0 Cd Cd1 1 0.04149500 0.04149500 0.04149500 1.0 Cd Cd2 1 0.72426000 0.72426000 0.72426000 1.0 Cd Cd3 1 0.54149500 0.54149500 0.54149500 1.0 Hg Hg4 1 0.77873900 0.85174200 0.23602800 1.0 Hg Hg5 1 0.23602800 0.77873900 0.85174200 1.0 Hg Hg6 1 0.38749500 0.04971000 0.50214100 1.0 Hg Hg7 1 0.88749500 0.00214100 0.54971000 1.0 Hg Hg8 1 0.54971000 0.88749500 0.00214100 1.0 Hg Hg9 1 0.85174200 0.23602800 0.77873900 1.0 Hg Hg10 1 0.04971000 0.50214100 0.38749500 1.0 Hg Hg11 1 0.73602800 0.35174200 0.27873900 1.0 Hg Hg12 1 0.35174200 0.27873900 0.73602800 1.0 Hg Hg13 1 0.00214100 0.54971000 0.88749500 1.0 Hg Hg14 1 0.27873900 0.73602800 0.35174200 1.0 Hg Hg15 1 0.50214100 0.38749500 0.04971000 1.0 C C16 1 0.42364400 0.37364400 0.98498900 1.0 C C17 1 0.50738600 0.00061000 0.57863000 1.0 C C18 1 0.79537500 0.38889400 0.33706400 1.0 C C19 1 0.37364400 0.98498900 0.42364400 1.0 C C20 1 0.77262500 0.25101900 0.19250400 1.0 C C21 1 0.27262500 0.69250400 0.75101900 1.0 C C22 1 0.92364400 0.48498900 0.87364400 1.0 C C23 1 0.25101900 0.19250400 0.77262500 1.0 C C24 1 0.33706400 0.79537500 0.38889400 1.0 C C25 1 0.07863000 0.50061000 0.00738600 1.0 C C26 1 0.83706400 0.88889400 0.29537500 1.0 C C27 1 0.88889400 0.29537500 0.83706400 1.0 C C28 1 0.75101900 0.27262500 0.69250400 1.0 C C29 1 0.50061000 0.00738600 0.07863000 1.0 C C30 1 0.38889400 0.33706400 0.79537500 1.0 C C31 1 0.00738600 0.07863000 0.50061000 1.0 C C32 1 0.57863000 0.50738600 0.00061000 1.0 C C33 1 0.00061000 0.57863000 0.50738600 1.0 C C34 1 0.69250400 0.75101900 0.27262500 1.0 C C35 1 0.29537500 0.83706400 0.88889400 1.0 C C36 1 0.48498900 0.87364400 0.92364400 1.0 C C37 1 0.87364400 0.92364400 0.48498900 1.0 C C38 1 0.19250400 0.77262500 0.25101900 1.0 C C39 1 0.98498900 0.42364400 0.37364400 1.0 S S40 1 0.86085900 0.13317600 0.75526000 1.0 S S41 1 0.38053400 0.95543600 0.00157500 1.0 S S42 1 0.25526000 0.63317600 0.36085900 1.0 S S43 1 0.88053400 0.50157500 0.45543600 1.0 S S44 1 0.89841500 0.01354400 0.64539300 1.0 S S45 1 0.45543600 0.88053400 0.50157500 1.0 S S46 1 0.13317600 0.75526000 0.86085900 1.0 S S47 1 0.14539300 0.51354400 0.39841500 1.0 S S48 1 0.90820900 0.31224200 0.24955900 1.0 S S49 1 0.95543600 0.00157500 0.38053400 1.0 S S50 1 0.74955900 0.81224200 0.40820900 1.0 S S51 1 0.51354400 0.39841500 0.14539300 1.0 S S52 1 0.31224200 0.24955900 0.90820900 1.0 S S53 1 0.01354400 0.64539300 0.89841500 1.0 S S54 1 0.63317600 0.36085900 0.25526000 1.0 S S55 1 0.75526000 0.86085900 0.13317600 1.0 S S56 1 0.81224200 0.40820900 0.74955900 1.0 S S57 1 0.40820900 0.74955900 0.81224200 1.0 S S58 1 0.36085900 0.25526000 0.63317600 1.0 S S59 1 0.64539300 0.89841500 0.01354400 1.0 S S60 1 0.00157500 0.38053400 0.95543600 1.0 S S61 1 0.50157500 0.45543600 0.88053400 1.0 S S62 1 0.39841500 0.14539300 0.51354400 1.0 S S63 1 0.24955900 0.90820900 0.31224200 1.0 N N64 1 0.55540400 0.81739300 0.86873500 1.0 N N65 1 0.71774600 0.44099200 0.40005200 1.0 N N66 1 0.08216800 0.12741800 0.39987200 1.0 N N67 1 0.36946300 0.64634800 0.67467500 1.0 N N68 1 0.39987200 0.08216800 0.12741800 1.0 N N69 1 0.17467500 0.14634800 0.86946300 1.0 N N70 1 0.40005200 0.71774600 0.44099200 1.0 N N71 1 0.31739300 0.05540400 0.36873500 1.0 N N72 1 0.05540400 0.36873500 0.31739300 1.0 N N73 1 0.21774600 0.90005200 0.94099200 1.0 N N74 1 0.86946300 0.17467500 0.14634800 1.0 N N75 1 0.90005200 0.94099200 0.21774600 1.0 N N76 1 0.94099200 0.21774600 0.90005200 1.0 N N77 1 0.12741800 0.39987200 0.08216800 1.0 N N78 1 0.81739300 0.86873500 0.55540400 1.0 N N79 1 0.36873500 0.31739300 0.05540400 1.0 N N80 1 0.62741800 0.58216800 0.89987200 1.0 N N81 1 0.64634800 0.67467500 0.36946300 1.0 N N82 1 0.67467500 0.36946300 0.64634800 1.0 N N83 1 0.89987200 0.62741800 0.58216800 1.0 N N84 1 0.44099200 0.40005200 0.71774600 1.0 N N85 1 0.58216800 0.89987200 0.62741800 1.0 N N86 1 0.14634800 0.86946300 0.17467500 1.0 N N87 1 0.86873500 0.55540400 0.81739300 1.0 Cl Cl88 1 0.80005800 0.80005800 0.80005800 1.0 Cl Cl89 1 0.12071100 0.06784400 0.72108000 1.0 Cl Cl90 1 0.22108000 0.56784400 0.62071100 1.0 Cl Cl91 1 0.06784400 0.72108000 0.12071100 1.0 Cl Cl92 1 0.62071100 0.22108000 0.56784400 1.0 Cl Cl93 1 0.30005800 0.30005800 0.30005800 1.0 Cl Cl94 1 0.56784400 0.62071100 0.22108000 1.0 Cl Cl95 1 0.72108000 0.12071100 0.06784400 1.0