# generated using pymatgen data_NdC3S3(O2F)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.37345065 _cell_length_b 15.37345065 _cell_length_c 6.92107600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000282 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdC3S3(O2F)9 _chemical_formula_sum 'Nd2 C6 S6 O36 F18' _cell_volume 1416.59907543 _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 Nd Nd0 1 0.33333300 0.66666700 0.75000000 1.0 Nd Nd1 1 0.66666700 0.33333300 0.25000000 1.0 C C2 1 0.98868800 0.22321600 0.75000000 1.0 C C3 1 0.01131200 0.77678400 0.25000000 1.0 C C4 1 0.23452800 0.01131200 0.75000000 1.0 C C5 1 0.76547200 0.98868800 0.25000000 1.0 C C6 1 0.77678400 0.76547200 0.75000000 1.0 C C7 1 0.22321600 0.23452800 0.25000000 1.0 S S8 1 0.93833800 0.31213500 0.75000000 1.0 S S9 1 0.06166200 0.68786500 0.25000000 1.0 S S10 1 0.37379800 0.06166200 0.75000000 1.0 S S11 1 0.62620200 0.93833800 0.25000000 1.0 S S12 1 0.68786500 0.62620200 0.75000000 1.0 S S13 1 0.31213500 0.37379800 0.25000000 1.0 O O14 1 0.43725400 0.88356500 0.75000000 1.0 O O15 1 0.56274600 0.11643500 0.25000000 1.0 O O16 1 0.44631000 0.56274600 0.75000000 1.0 O O17 1 0.55369000 0.43725400 0.25000000 1.0 O O18 1 0.11643500 0.55369000 0.75000000 1.0 O O19 1 0.88356500 0.44631000 0.25000000 1.0 O O20 1 0.97882000 0.37016700 0.92712800 1.0 O O21 1 0.02118000 0.62983300 0.07287200 1.0 O O22 1 0.39134700 0.02118000 0.92712800 1.0 O O23 1 0.02118000 0.62983300 0.42712800 1.0 O O24 1 0.60865300 0.97882000 0.07287200 1.0 O O25 1 0.97882000 0.37016700 0.57287200 1.0 O O26 1 0.62983300 0.60865300 0.92712800 1.0 O O27 1 0.60865300 0.97882000 0.42712800 1.0 O O28 1 0.37016700 0.39134700 0.07287200 1.0 O O29 1 0.39134700 0.02118000 0.57287200 1.0 O O30 1 0.37016700 0.39134700 0.42712800 1.0 O O31 1 0.62983300 0.60865300 0.57287200 1.0 O O32 1 0.42400100 0.59594200 0.91105800 1.0 O O33 1 0.57599900 0.40405800 0.08894200 1.0 O O34 1 0.17194100 0.57599900 0.91105800 1.0 O O35 1 0.57599900 0.40405800 0.41105800 1.0 O O36 1 0.82805900 0.42400100 0.08894200 1.0 O O37 1 0.42400100 0.59594200 0.58894200 1.0 O O38 1 0.40405800 0.82805900 0.91105800 1.0 O O39 1 0.82805900 0.42400100 0.41105800 1.0 O O40 1 0.59594200 0.17194100 0.08894200 1.0 O O41 1 0.17194100 0.57599900 0.58894200 1.0 O O42 1 0.59594200 0.17194100 0.41105800 1.0 O O43 1 0.40405800 0.82805900 0.58894200 1.0 O O44 1 0.82821100 0.25107500 0.75000000 1.0 O O45 1 0.17178900 0.74892500 0.25000000 1.0 O O46 1 0.42286400 0.17178900 0.75000000 1.0 O O47 1 0.57713600 0.82821100 0.25000000 1.0 O O48 1 0.74892500 0.57713600 0.75000000 1.0 O O49 1 0.25107500 0.42286400 0.25000000 1.0 F F50 1 0.95823900 0.16460400 0.90876800 1.0 F F51 1 0.04176100 0.83539600 0.09123200 1.0 F F52 1 0.20636500 0.04176100 0.90876800 1.0 F F53 1 0.04176100 0.83539600 0.40876800 1.0 F F54 1 0.79363500 0.95823900 0.09123200 1.0 F F55 1 0.95823900 0.16460400 0.59123200 1.0 F F56 1 0.83539600 0.79363500 0.90876800 1.0 F F57 1 0.79363500 0.95823900 0.40876800 1.0 F F58 1 0.16460400 0.20636500 0.09123200 1.0 F F59 1 0.20636500 0.04176100 0.59123200 1.0 F F60 1 0.16460400 0.20636500 0.40876800 1.0 F F61 1 0.83539600 0.79363500 0.59123200 1.0 F F62 1 0.72167900 0.81215600 0.75000000 1.0 F F63 1 0.27832100 0.18784400 0.25000000 1.0 F F64 1 0.09047700 0.27832100 0.75000000 1.0 F F65 1 0.90952300 0.72167900 0.25000000 1.0 F F66 1 0.18784400 0.90952300 0.75000000 1.0 F F67 1 0.81215600 0.09047700 0.25000000 1.0