# generated using pymatgen data_Ti2H2CSe4Cl16O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.21697900 _cell_length_b 11.19685900 _cell_length_c 14.80559539 _cell_angle_alpha 53.20177862 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2H2CSe4Cl16O5 _chemical_formula_sum 'Ti4 H4 C2 Se8 Cl32 O10' _cell_volume 1489.00076711 _cell_formula_units_Z 2 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 Ti Ti0 1 0.13451300 0.58243800 0.43230400 1.0 Ti Ti1 1 0.13451300 0.41756200 0.06769600 1.0 Ti Ti2 1 0.86548700 0.58243800 0.93230400 1.0 Ti Ti3 1 0.86548700 0.41756200 0.56769600 1.0 H H4 1 0.15052000 0.96301100 0.94985700 1.0 H H5 1 0.15052000 0.03698900 0.55014300 1.0 H H6 1 0.84948000 0.96301100 0.44985700 1.0 H H7 1 0.84948000 0.03698900 0.05014300 1.0 C C8 1 0.07724800 0.00000000 0.25000000 1.0 C C9 1 0.92275200 0.00000000 0.75000000 1.0 Se Se10 1 0.66409300 0.00093500 0.36840200 1.0 Se Se11 1 0.66409300 0.99906500 0.13159800 1.0 Se Se12 1 0.63863900 0.19744500 0.15227900 1.0 Se Se13 1 0.63863900 0.80255500 0.34772100 1.0 Se Se14 1 0.36136100 0.19744500 0.65227900 1.0 Se Se15 1 0.36136100 0.80255500 0.84772100 1.0 Se Se16 1 0.33590700 0.00093500 0.86840200 1.0 Se Se17 1 0.33590700 0.99906500 0.63159800 1.0 Cl Cl18 1 0.59406100 0.62317200 0.28107700 1.0 Cl Cl19 1 0.59406100 0.37682800 0.21892300 1.0 Cl Cl20 1 0.69345900 0.65174000 0.94956200 1.0 Cl Cl21 1 0.69345900 0.34826000 0.55043800 1.0 Cl Cl22 1 0.63507600 0.02897400 0.80494800 1.0 Cl Cl23 1 0.63507600 0.97102600 0.69505200 1.0 Cl Cl24 1 0.36764500 0.83441000 0.07709700 1.0 Cl Cl25 1 0.36764500 0.16559000 0.42290300 1.0 Cl Cl26 1 0.80477000 0.57536000 0.59954000 1.0 Cl Cl27 1 0.80477000 0.42464000 0.90046000 1.0 Cl Cl28 1 0.74548100 0.28212700 0.35176800 1.0 Cl Cl29 1 0.74548100 0.71787300 0.14823200 1.0 Cl Cl30 1 0.92561200 0.42037600 0.11813600 1.0 Cl Cl31 1 0.92561200 0.57962400 0.38186400 1.0 Cl Cl32 1 0.90149900 0.18017000 0.47739600 1.0 Cl Cl33 1 0.90149900 0.81983000 0.02260400 1.0 Cl Cl34 1 0.09850100 0.18017000 0.97739600 1.0 Cl Cl35 1 0.09850100 0.81983000 0.52260400 1.0 Cl Cl36 1 0.07438800 0.42037600 0.61813600 1.0 Cl Cl37 1 0.07438800 0.57962400 0.88186400 1.0 Cl Cl38 1 0.25451900 0.28212700 0.85176800 1.0 Cl Cl39 1 0.25451900 0.71787300 0.64823200 1.0 Cl Cl40 1 0.19523000 0.57536000 0.09954000 1.0 Cl Cl41 1 0.19523000 0.42464000 0.40046000 1.0 Cl Cl42 1 0.63235500 0.83441000 0.57709700 1.0 Cl Cl43 1 0.63235500 0.16559000 0.92290300 1.0 Cl Cl44 1 0.36492400 0.02897400 0.30494800 1.0 Cl Cl45 1 0.36492400 0.97102600 0.19505200 1.0 Cl Cl46 1 0.30654100 0.65174000 0.44956200 1.0 Cl Cl47 1 0.30654100 0.34826000 0.05043800 1.0 Cl Cl48 1 0.40593900 0.62317200 0.78107700 1.0 Cl Cl49 1 0.40593900 0.37682800 0.71892300 1.0 O O50 1 0.07655800 0.12505800 0.21797900 1.0 O O51 1 0.07655800 0.87494200 0.28202100 1.0 O O52 1 0.17374600 0.98303100 0.87740000 1.0 O O53 1 0.17374600 0.01696900 0.62260000 1.0 O O54 1 0.85494500 0.50000000 0.75000000 1.0 O O55 1 0.14505500 0.50000000 0.25000000 1.0 O O56 1 0.82625400 0.98303100 0.37740000 1.0 O O57 1 0.82625400 0.01696900 0.12260000 1.0 O O58 1 0.92344200 0.12505800 0.71797900 1.0 O O59 1 0.92344200 0.87494200 0.78202100 1.0