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data_TlH4C6NO3
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 3.82839927
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_cell_length_b 9.38209572
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_cell_length_c 10.18788918
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_cell_angle_alpha 83.50678616
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_cell_angle_beta 86.57177706
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_cell_angle_gamma 79.24357674
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural TlH4C6NO3
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_chemical_formula_sum 'Tl2 H8 C12 N2 O6'
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_cell_volume 356.91628579
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_pbe_bader_spin_density
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Tl Tl0 1 0.27315076 0.86577124 0.14409754 1 0 0.364447 0.583668 0 1.353896 0
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Tl Tl1 1 0.72690788 0.13422062 0.85590677 1 0 0.364435 0.583675 0 1.353898 0
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H H2 1 0.26668918 0.64524478 0.93484458 1 0 0.10887 0.13299 0 1.038481 0
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H H3 1 0.73337421 0.35474175 0.06515225 1 0 0.108879 0.133047 0 1.038509 0
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H H4 1 0.20647519 0.58976418 0.52259437 1 0 0.10665 0.121372 0 1.039691 0
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H H5 1 0.79348882 0.41024502 0.47740212 1 0 0.106618 0.121302 0 1.039674 0
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H H6 1 0.28367723 0.84789862 0.46189370 1 0 0.095349 0.07949 0 1.044749 0
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H H7 1 0.71620779 0.15212340 0.53810772 1 0 0.095247 0.07934 0 1.044895 0
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H H8 1 0.34317754 0.00502444 0.63583655 1 0 0.097412 0.093708 0 1.053332 0
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H H9 1 0.65675137 0.99498231 0.36417195 1 0 0.097422 0.093761 0 1.053327 0
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C C10 1 0.31176402 0.83897532 0.79967181 1 0 0.07686 0.337728 0 4.148304 0
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C C11 1 0.68827141 0.16101544 0.20032933 1 0 0.07687 0.337855 0 4.148457 0
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C C12 1 0.27255099 0.69236006 0.83238717 1 0 -0.098841 -0.2459 0 3.883819 0
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C C13 1 0.72749400 0.30763195 0.16760475 1 0 -0.098883 -0.246045 0 3.883781 0
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C C14 1 0.23404998 0.60790231 0.73183795 1 0 0.071065 0.086802 0 3.979017 0
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C C15 1 0.76596552 0.39209722 0.26815704 1 0 0.071133 0.086975 0 3.97908 0
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C C16 1 0.23780490 0.65947092 0.59751650 1 0 -0.096989 -0.153282 0 3.961708 0
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C C17 1 0.76214854 0.34053279 0.40248080 1 0 -0.097045 -0.153422 0 3.961547 0
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C C18 1 0.27996246 0.80349186 0.56545651 1 0 -0.088382 -0.034501 0 4.019318 0
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C C19 1 0.71996166 0.19651931 0.43454778 1 0 -0.088252 -0.034197 0 4.019084 0
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C C20 1 0.31430015 0.89185799 0.66328859 1 0 -0.09915 -0.209722 0 3.949722 0
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C C21 1 0.68566820 0.10814787 0.33671301 1 0 -0.099136 -0.209886 0 3.949961 0
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N N22 1 0.18721290 0.45816431 0.76872892 1 0 0.050416 0.505255 0 4.179394 0
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N N23 1 0.81281280 0.54182984 0.23126334 1 0 0.050434 0.505212 0 4.179805 0
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O O24 1 0.33539515 0.92605985 0.89187413 1 0 -0.332314 -0.558877 0 2.284637 0
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O O25 1 0.66467584 0.07392770 0.10812828 1 0 -0.332304 -0.558899 0 2.284783 0
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O O26 1 0.20623478 0.40799077 0.88790360 1 0 -0.126467 -0.363524 0 2.033332 0
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O O27 1 0.79379492 0.59200657 0.11209414 1 0 -0.126495 -0.36349 0 2.033451 0
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O O28 1 0.13517972 0.38294875 0.68058143 1 0 -0.128914 -0.375189 0 2.017607 0
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O O29 1 0.86484674 0.61704422 0.31941681 1 0 -0.128937 -0.375247 0 2.017772 0
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