data_image0 _chemical_formula_structural Cu6I6Se18 _chemical_formula_sum "Cu6 I6 Se18" _cell_length_a 9.527402649853633 _cell_length_b 9.527402649853633 _cell_length_c 9.527402360772058 _cell_angle_alpha 96.24889074078632 _cell_angle_beta 96.24889074078631 _cell_angle_gamma 96.24889404815885 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz '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 Cu Cu1 1.0 0.6070608205000001 0.11216155959999999 0.11216156960000005 1.0000 Cu Cu2 1.0 0.11216155959999986 0.6070608204999999 0.11216156959999994 1.0000 Cu Cu3 1.0 0.887838499 0.8878384990000001 0.3929392580000002 1.0000 Cu Cu4 1.0 0.1121615696 0.11216156959999998 0.6070608106 1.0000 Cu Cu5 1.0 0.8878385089 0.39293924799999996 0.8878384990000003 1.0000 Cu Cu6 1.0 0.39293924799999985 0.8878385088999998 0.8878384989999999 1.0000 I I1 1.0 0.8503769665000002 0.4999998205999999 0.1496233157000002 1.0000 I I2 1.0 0.4999998205999999 0.8503769665 0.14962331570000006 1.0000 I I3 1.0 0.8503771802 0.1496228883 0.5000000342999998 1.0000 I I4 1.0 0.14962288829999998 0.8503771801999999 0.5000000342999997 1.0000 I I5 1.0 0.500000248 0.14962310199999995 0.8503767528 1.0000 I I6 1.0 0.14962310199999987 0.5000002479999999 0.8503767528 1.0000 Se Se1 1.0 0.8640277478 0.12682047460000004 0.12682124040000006 1.0000 Se Se2 1.0 0.1268204746000001 0.8640277478000001 0.1268212404 1.0000 Se Se3 1.0 0.3921697854999999 0.3921697855 0.1275280081000001 1.0000 Se Se4 1.0 0.8731792351 0.8731792350999998 0.13597227259999986 1.0000 Se Se5 1.0 0.5511269042999999 0.2912619748999999 0.2912613844 1.0000 Se Se6 1.0 0.29126197489999994 0.5511269042999999 0.2912613843999999 1.0000 Se Se7 1.0 0.39216997620000005 0.1275278174 0.39216978550000003 1.0000 Se Se8 1.0 0.1275278173999999 0.39216997619999994 0.39216978550000003 1.0000 Se Se9 1.0 0.7087375921000001 0.7087375921 0.4488727024 1.0000 Se Se10 1.0 0.2912617913000001 0.2912617913000001 0.551126681 1.0000 Se Se11 1.0 0.8724715659999999 0.6078294071 0.6078295979000001 1.0000 Se Se12 1.0 0.6078294071000001 0.872471566 0.6078295979 1.0000 Se Se13 1.0 0.7087374084999999 0.4488724789999998 0.708737999 1.0000 Se Se14 1.0 0.44887247899999994 0.7087374085 0.708737999 1.0000 Se Se15 1.0 0.12682083349999995 0.12682083349999995 0.8640277959 1.0000 Se Se16 1.0 0.6078295979 0.6078295979000001 0.8724713752999999 1.0000 Se Se17 1.0 0.8731795939 0.13597232079999985 0.8731788280999999 1.0000 Se Se18 1.0 0.13597232079999994 0.8731795938999999 0.8731788280999999 1.0000