# Fully relaxed structural models for the 18 (theoretical) enumerated polymorphs of poly(triazine) imide # #====================================================================== # CRYSTAL DATA - Model A1 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Structure of PTI-LiCl in Ama2 ' _cell_length_a 6.52628 _cell_length_b 8.41376 _cell_length_c 14.97994 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'A m a 2' _space_group_IT_number 40 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y, z' '-x+1/2, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.750000 0.095640 0.238772 Biso 1.000000 C C5 1.0 0.750000 0.844837 0.187558 Biso 1.000000 C C9 1.0 0.750000 0.056046 0.089314 Biso 1.000000 C C13 1.0 0.250000 0.899885 0.767367 Biso 1.000000 C C17 1.0 0.250000 0.152578 0.824167 Biso 1.000000 C C21 1.0 0.250000 0.947346 0.919228 Biso 1.000000 C N1 1.0 0.750000 0.164147 0.156823 Biso 1.000000 N N5 1.0 0.750000 0.942234 0.259565 Biso 1.000000 N N9 1.0 0.750000 0.900754 0.099478 Biso 1.000000 N N13 1.0 0.250000 0.840550 0.852239 Biso 1.000000 N N17 1.0 0.250000 0.059663 0.751688 Biso 1.000000 N N21 1.0 0.250000 0.105387 0.912195 Biso 1.000000 N N25 1.0 0.750000 0.187863 0.316043 Biso 1.000000 N N29 1.0 0.250000 0.314822 0.189767 Biso 1.000000 N N33 1.0 0.250000 0.877833 0.003428 Biso 1.000000 N Li1 1.0 0.750000 0.411740 0.122934 Biso 1.000000 Li Li5 1.0 0.750000 0.717069 0.021523 Biso 1.000000 Li Cl1 1.0 0.000000 0.500000 0.011932 Biso 1.000000 Cl H1 1.0 0.750000 0.242688 0.998789 Biso 1.000000 H H5 1.0 0.750000 0.120995 0.373918 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model A1a (lowest energy) #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Geometry Relaxed Structure of PTI-LiCl in Ama2 - A1a model' _cell_length_a 6.55511 _cell_length_b 8.45130 _cell_length_c 14.77137 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'A m a 2' _space_group_IT_number 40 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y, z' '-x+1/2, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.750000 0.588491 0.759063 Biso 1.000000 C C2 1.0 0.750000 0.338803 0.813642 Biso 1.000000 C C4 1.0 0.750000 0.550708 0.912531 Biso 1.000000 C C4 1.0 0.250000 0.407805 0.235784 Biso 1.000000 C C5 1.0 0.250000 0.656538 0.174477 Biso 1.000000 C C6 1.0 0.250000 0.450774 0.072757 Biso 1.000000 C N7 1.0 0.750000 0.654094 0.841286 Biso 1.000000 N N8 1.0 0.750000 0.432656 0.739442 Biso 1.000000 N N9 1.0 0.750000 0.394006 0.900497 Biso 1.000000 N N10 1.0 0.250000 0.351485 0.148293 Biso 1.000000 N N11 1.0 0.250000 0.566498 0.249118 Biso 1.000000 N N12 1.0 0.250000 0.608798 0.086649 Biso 1.000000 N N13 1.0 0.750000 0.682037 0.682707 Biso 1.000000 N N14 1.0 0.250000 0.821143 0.810890 Biso 1.000000 N N15 1.0 0.250000 0.375128 0.994085 Biso 1.000000 N Li16 1.0 0.750000 0.880376 0.890188 Biso 1.000000 Li Li177 1.0 0.750000 0.208580 0.977000 Biso 1.000000 Li Cl18 1.0 0.500000 0.000000 0.993170 Biso 1.000000 Cl H19 1.0 0.750000 0.769278 0.139462 Biso 1.000000 H H20 1.0 0.750000 0.617900 0.623633 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model A1b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Structure of PTI-LiCl in Pma2' _cell_length_a 6.56617 _cell_length_b 8.42449 _cell_length_c 14.80194 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P m a 2' _space_group_IT_number 28 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y, z' '-x+1/2, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.750000 0.595559 0.239411 Biso 1.000000 C C2 1.0 0.750000 0.103081 0.745437 Biso 1.000000 C C3 1.0 0.750000 0.343240 0.184742 Biso 1.000000 C C4 1.0 0.750000 0.840325 0.685572 Biso 1.000000 C C5 1.0 0.750000 0.554471 0.087608 Biso 1.000000 C C6 1.0 0.750000 0.056934 0.590179 Biso 1.000000 C C7 1.0 0.250000 0.402999 0.765286 Biso 1.000000 C C8 1.0 0.250000 0.899793 0.267664 Biso 1.000000 C C9 1.0 0.250000 0.655347 0.822902 Biso 1.000000 C C10 1.0 0.250000 0.151134 0.327978 Biso 1.000000 C C11 1.0 0.250000 0.442822 0.917766 Biso 1.000000 C C12 1.0 0.250000 0.946256 0.430111 Biso 1.000000 C N1 1.0 0.750000 0.661546 0.156522 Biso 1.000000 N N2 1.0 0.750000 0.161011 0.660342 Biso 1.000000 N N3 1.0 0.750000 0.439738 0.258087 Biso 1.000000 N N4 1.0 0.750000 0.940892 0.758159 Biso 1.000000 N N5 1.0 0.750000 0.397517 0.096813 Biso 1.000000 N N6 1.0 0.750000 0.900099 0.600353 Biso 1.000000 N N7 1.0 0.250000 0.337276 0.849557 Biso 1.000000 N N8 1.0 0.250000 0.844814 0.354856 Biso 1.000000 N N9 1.0 0.250000 0.560910 0.749340 Biso 1.000000 N N10 1.0 0.250000 0.058586 0.254645 Biso 1.000000 N N21 1.0 0.250000 0.598502 0.910077 Biso 1.000000 N N12 1.0 0.250000 0.104909 0.415611 Biso 1.000000 N N13 1.0 0.750000 0.687394 0.316752 Biso 1.000000 N N14 1.0 0.750000 0.185298 0.822251 Biso 1.000000 N N15 1.0 0.250000 0.815826 0.191143 Biso 1.000000 N N16 1.0 0.250000 0.316351 0.688168 Biso 1.000000 N N17 1.0 0.250000 0.375583 0.003409 Biso 1.000000 N N18 1.0 0.250000 0.870040 0.508014 Biso 1.000000 N Li1 1.0 0.750000 0.920820 0.122940 Biso 1.000000 Li Li2 1.0 0.750000 0.384535 0.612054 Biso 1.000000 Li Li3 1.0 0.750000 0.211119 0.993683 Biso 1.000000 Li Li4 1.0 0.750000 0.707432 0.527956 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.018010 Biso 1.000000 Cl Cl2 1.0 0.000000 0.500000 0.504199 Biso 1.000000 Cl H1 1.0 0.750000 0.745132 0.002047 Biso 1.000000 H H2 1.0 0.750000 0.275344 0.365464 Biso 1.000000 H H3 1.0 0.750000 0.621101 0.375186 Biso 1.000000 H H4 1.0 0.750000 0.892013 0.822492 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model A2 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI in model A2' _cell_length_a 14.41583 _cell_length_b 8.69533 _cell_length_c 6.50526 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'C m c m' _space_group_IT_number 63 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x, -y, -z' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.319635 0.846402 0.750000 Biso 1.000000 C C2 1.0 0.418855 0.050425 0.750000 Biso 1.000000 C C3 1.0 0.264318 0.091658 0.750000 Biso 1.000000 C N1 1.0 0.406296 0.106960 0.250000 Biso 1.000000 N N2 1.0 0.243911 0.934891 0.750000 Biso 1.000000 N N3 1.0 0.346714 0.152774 0.750000 Biso 1.000000 N N4 1.0 0.311730 0.685432 0.750000 Biso 1.000000 N N6 1.0 0.500000 0.124887 0.750000 Biso 1.000000 N Li1 1.0 0.099031 0.860932 0.750000 Biso 1.000000 Li Cl1 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Cl H1 1.0 0.374174 0.632103 0.750000 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model A2a #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI in model A2a' _cell_length_a 8.57942 _cell_length_b 6.56491 _cell_length_c 14.50331 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.348680 0.250000 0.182305 Biso 1.000000 C C3 1.0 0.345310 0.250000 0.820095 Biso 1.000000 C C3 1.0 0.569694 0.250000 0.079314 Biso 1.000000 C C4 1.0 0.554439 0.250000 0.917048 Biso 1.000000 C C5 1.0 0.608422 0.250000 0.235262 Biso 1.000000 C C6 1.0 0.590769 0.250000 0.762576 Biso 1.000000 C N1 1.0 0.603968 0.750000 0.092734 Biso 1.000000 N N2 1.0 0.590080 0.750000 0.905465 Biso 1.000000 N N3 1.0 0.449540 0.250000 0.252362 Biso 1.000000 N N4 1.0 0.434645 0.250000 0.744468 Biso 1.000000 N N5 1.0 0.671408 0.250000 0.150218 Biso 1.000000 N N6 1.0 0.655273 0.250000 0.844524 Biso 1.000000 N N7 1.0 0.191822 0.250000 0.186375 Biso 1.000000 N N8 1.0 0.184494 0.250000 0.813628 Biso 1.000000 N N9 1.0 0.634561 0.250000 0.996361 Biso 1.000000 N Li1 1.0 0.413796 0.250000 0.387175 Biso 1.000000 Li Li2 1.0 0.354988 0.250000 0.587255 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Cl H1 1.0 0.335739 0.250000 0.038791 Biso 1.000000 H H2 1.0 0.129107 0.250000 0.875769 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model A2b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'A2b structure model in P21/m' _cell_length_a 8.40025 _cell_length_b 6.52897 _cell_length_c 8.45260 _cell_angle_alpha 90 _cell_angle_beta 118.774 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.156447 0.250000 0.527704 Biso 1.000000 C C2 1.0 0.528191 0.250000 0.174119 Biso 1.000000 C C3 1.0 0.482493 0.250000 0.647669 Biso 1.000000 C C4 1.0 0.637286 0.250000 0.478098 Biso 1.000000 C C5 1.0 0.359503 0.250000 0.834639 Biso 1.000000 C C6 1.0 0.835527 0.250000 0.365408 Biso 1.000000 C N1 1.0 0.511078 0.750000 0.689898 Biso 1.000000 N N2 1.0 0.692486 0.750000 0.496091 Biso 1.000000 N N3 1.0 0.183926 0.250000 0.699274 Biso 1.000000 N N4 1.0 0.692799 0.250000 0.190527 Biso 1.000000 N N5 1.0 0.509188 0.250000 0.819770 Biso 1.000000 N N6 1.0 0.811198 0.250000 0.509868 Biso 1.000000 N N7 1.0 0.998774 0.250000 0.373138 Biso 1.000000 N N8 1.0 0.375684 0.250000 0.004264 Biso 1.000000 N N9 1.0 0.632520 0.250000 0.635696 Biso 1.000000 N Li1 1.0 0.959568 0.250000 0.772582 Biso 1.000000 Li Li2 1.0 0.795348 0.250000 0.018117 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Cl H1 1.0 0.289244 0.250000 0.373974 Biso 1.000000 H H2 1.0 0.257397 0.250000 0.009137 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model B1 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model B1' _cell_length_a 14.85185 _cell_length_b 8.44942 _cell_length_c 6.47777 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P b c m' _space_group_IT_number 57 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -y+1/2, -z' '-x, y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.986650 0.823027 0.750000 Biso 1.000000 C C2 1.0 0.485498 0.367857 0.750000 Biso 1.000000 C C3 1.0 0.929019 0.577366 0.750000 Biso 1.000000 C C4 1.0 0.433174 0.110646 0.750000 Biso 1.000000 C C5 1.0 0.835297 0.788340 0.750000 Biso 1.000000 C C6 1.0 0.333570 0.316087 0.750000 Biso 1.000000 C N1 1.0 0.905303 0.890275 0.750000 Biso 1.000000 N N2 1.0 0.398818 0.427714 0.750000 Biso 1.000000 N N3 1.0 0.003540 0.666692 0.750000 Biso 1.000000 N N4 1.0 0.503501 0.210100 0.750000 Biso 1.000000 N N5 1.0 0.841051 0.629621 0.750000 Biso 1.000000 N N6 1.0 0.345027 0.161643 0.750000 Biso 1.000000 N N7 1.0 0.245427 0.370200 0.750000 Biso 1.000000 N N8 1.0 0.437430 0.547557 0.250000 Biso 1.000000 N N9 1.0 0.936441 0.084440 0.250000 Biso 1.000000 N Li1 1.0 0.631443 0.164386 0.750000 Biso 1.000000 Li Li2 1.0 0.724430 0.466778 0.750000 Biso 1.000000 Li Cl1 1.0 0.742872 0.250000 0.000000 Biso 1.000000 Cl H1 1.0 0.235260 0.489715 0.750000 Biso 1.000000 H H2 1.0 0.122711 0.851738 0.750000 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - MOdel B1a #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI in model B1a in Pbcm' _cell_length_a 14.64006 _cell_length_b 8.48347 _cell_length_c 6.50160 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P b c m' _space_group_IT_number 57 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -y+1/2, -z' '-x, y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.990391 0.818026 0.750000 Biso 1.000000 C C2 1.0 0.487564 0.350686 0.750000 Biso 1.000000 C C3 1.0 0.925446 0.575289 0.750000 Biso 1.000000 C C4 1.0 0.433677 0.096555 0.750000 Biso 1.000000 C C5 1.0 0.826952 0.787103 0.750000 Biso 1.000000 C C6 1.0 0.333639 0.304347 0.750000 Biso 1.000000 C N1 1.0 0.906671 0.881024 0.750000 Biso 1.000000 N N2 1.0 0.401653 0.411241 0.750000 Biso 1.000000 N N3 1.0 0.003293 0.661742 0.750000 Biso 1.000000 N N4 1.0 0.505279 0.193189 0.750000 Biso 1.000000 N N5 1.0 0.840186 0.626083 0.750000 Biso 1.000000 N N6 1.0 0.345804 0.149529 0.750000 Biso 1.000000 N N7 1.0 0.247156 0.369886 0.750000 Biso 1.000000 N N8 1.0 0.435589 0.562464 0.250000 Biso 1.000000 N N9 1.0 0.933639 0.088701 0.250000 Biso 1.000000 N Li1 1.0 0.637604 0.136910 0.750000 Biso 1.000000 Li Li2 1.0 0.711234 0.443653 0.750000 Biso 1.000000 Li Cl1 1.0 0.749885 0.250000 1.000000 Biso 1.000000 Cl H1 1.0 0.099687 0.502269 0.750000 Biso 1.000000 H H2 1.0 0.126680 0.849395 0.750000 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model B1b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI in model B1b in space group Pbcm' _cell_length_a 14.78307 _cell_length_b 8.39235 _cell_length_c 6.52764 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P b c m' _space_group_IT_number 57 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -y+1/2, -z' '-x, y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.491873 0.846898 0.250000 Biso 1.000000 C C5 1.0 0.984981 0.370722 0.250000 Biso 1.000000 C C9 1.0 0.427238 0.585821 0.250000 Biso 1.000000 C C13 1.0 0.931379 0.112326 0.250000 Biso 1.000000 C C17 1.0 0.336987 0.807351 0.250000 Biso 1.000000 C C21 1.0 0.832620 0.319677 0.250000 Biso 1.000000 C N1 1.0 0.408192 0.909314 0.250000 Biso 1.000000 N N5 1.0 0.898162 0.430757 0.250000 Biso 1.000000 N N9 1.0 0.501748 0.684360 0.250000 Biso 1.000000 N N13 1.0 0.001642 0.212533 0.250000 Biso 1.000000 N N17 1.0 0.342677 0.649115 0.250000 Biso 1.000000 N N21 1.0 0.842487 0.164259 0.250000 Biso 1.000000 N N25 1.0 0.744850 0.381922 0.250000 Biso 1.000000 N N29 1.0 0.937295 0.545636 0.750000 Biso 1.000000 N N33 1.0 0.430437 0.071641 0.750000 Biso 1.000000 N Li1 1.0 0.130567 0.172942 0.250000 Biso 1.000000 Li Li5 1.0 0.238600 0.466707 0.250000 Biso 1.000000 Li Cl1 1.0 0.240418 0.250000 0.500000 Biso 1.000000 Cl H1 1.0 0.740289 0.502678 0.250000 Biso 1.000000 H H5 1.0 0.565509 0.632336 0.250000 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model B2 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI-LiCl in model B2 in Pnma' _cell_length_a 8.43518 _cell_length_b 6.50606 _cell_length_c 14.84113 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.433715 0.250000 0.737055 Biso 1.000000 C C5 1.0 0.112858 0.750000 0.764382 Biso 1.000000 C C9 1.0 0.679099 0.250000 0.678751 Biso 1.000000 C C13 1.0 0.855170 0.750000 0.816982 Biso 1.000000 C C17 1.0 0.466783 0.250000 0.585431 Biso 1.000000 C C21 1.0 0.061441 0.750000 0.916698 Biso 1.000000 C N1 1.0 0.365861 0.250000 0.655749 Biso 1.000000 N N5 1.0 0.173279 0.750000 0.851128 Biso 1.000000 N N9 1.0 0.590214 0.250000 0.753429 Biso 1.000000 N N13 1.0 0.954836 0.750000 0.746431 Biso 1.000000 N N17 1.0 0.625695 0.250000 0.590820 Biso 1.000000 N N21 1.0 0.906937 0.750000 0.905034 Biso 1.000000 N N25 1.0 0.884389 0.250000 0.995329 Biso 1.000000 N N29 1.0 0.658675 0.750000 0.185806 Biso 1.000000 N N33 1.0 0.802787 0.250000 0.312780 Biso 1.000000 N Li1 1.0 0.086768 0.250000 0.382764 Biso 1.000000 Li Li5 1.0 0.787451 0.250000 0.475186 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Cl H1 1.0 0.765016 0.250000 0.984471 Biso 1.000000 H H5 1.0 0.405330 0.250000 0.873428 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model B2a #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI-LiCl in Pnma in model B2a' _cell_length_a 8.39570 _cell_length_b 6.48433 _cell_length_c 14.77860 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.401674 0.250000 0.241926 Biso 1.000000 C C5 1.0 0.121169 0.750000 0.265333 Biso 1.000000 C C9 1.0 0.662427 0.250000 0.178132 Biso 1.000000 C C13 1.0 0.862434 0.750000 0.319031 Biso 1.000000 C C17 1.0 0.441559 0.250000 0.087629 Biso 1.000000 C C21 1.0 0.070239 0.750000 0.418053 Biso 1.000000 C N1 1.0 0.339367 0.250000 0.158142 Biso 1.000000 N N5 1.0 0.181394 0.750000 0.351974 Biso 1.000000 N N9 1.0 0.563831 0.250000 0.252184 Biso 1.000000 N N13 1.0 0.962626 0.750000 0.248386 Biso 1.000000 N N17 1.0 0.599306 0.250000 0.093329 Biso 1.000000 N N21 1.0 0.914396 0.750000 0.407839 Biso 1.000000 N N25 1.0 0.867299 0.250000 0.494819 Biso 1.000000 N N29 1.0 0.680347 0.750000 0.680769 Biso 1.000000 N N33 1.0 0.795668 0.250000 0.812744 Biso 1.000000 N Li1 1.0 0.071859 0.250000 0.883028 Biso 1.000000 Li Li5 1.0 0.780960 0.250000 0.994893 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Cl H1 1.0 0.746556 0.250000 0.489745 Biso 1.000000 H H5 1.0 0.615323 0.250000 0.316071 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model B2b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI-LiCl in model B2b in Pnma' _cell_length_a 8.47097 _cell_length_b 6.50259 _cell_length_c 14.65603 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P n m a' _space_group_IT_number 62 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y, z+1/2' 'x+1/2, y, -z+1/2' '-x, y+1/2, -z' 'x, -y+1/2, z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.441981 0.250000 0.740627 Biso 1.000000 C C5 1.0 0.097323 0.750000 0.762916 Biso 1.000000 C C9 1.0 0.684762 0.250000 0.675985 Biso 1.000000 C C13 1.0 0.841954 0.750000 0.816198 Biso 1.000000 C C17 1.0 0.471535 0.250000 0.577972 Biso 1.000000 C C21 1.0 0.049426 0.750000 0.917599 Biso 1.000000 C N1 1.0 0.378123 0.250000 0.657021 Biso 1.000000 N N5 1.0 0.157644 0.750000 0.849204 Biso 1.000000 N N9 1.0 0.598442 0.250000 0.753492 Biso 1.000000 N N13 1.0 0.939314 0.750000 0.744063 Biso 1.000000 N N17 1.0 0.632287 0.250000 0.590237 Biso 1.000000 N N21 1.0 0.894566 0.750000 0.904132 Biso 1.000000 N N25 1.0 0.887168 0.250000 0.996534 Biso 1.000000 N N29 1.0 0.651653 0.750000 0.183763 Biso 1.000000 N N33 1.0 0.816456 0.250000 0.313739 Biso 1.000000 N Li1 1.0 0.114551 0.250000 0.391238 Biso 1.000000 Li Li5 1.0 0.801275 0.250000 0.470645 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Cl H1 1.0 0.756441 0.250000 0.848900 Biso 1.000000 H H5 1.0 0.410716 0.250000 0.876502 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C1 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI in model C1 in P21/m' _cell_length_a 8.59677 _cell_length_b 6.52662 _cell_length_c 14.64710 _cell_angle_alpha 90 _cell_angle_beta 88.9932 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.831867 0.250000 0.509575 Biso 1.000000 C C3 1.0 0.669990 0.750000 0.516027 Biso 1.000000 C C5 1.0 0.362571 0.250000 0.013280 Biso 1.000000 C C7 1.0 0.140767 0.750000 0.017465 Biso 1.000000 C C9 1.0 0.584211 0.250000 0.567093 Biso 1.000000 C C11 1.0 0.912714 0.750000 0.573745 Biso 1.000000 C C13 1.0 0.112800 0.250000 0.068335 Biso 1.000000 C C15 1.0 0.395406 0.750000 0.068068 Biso 1.000000 C C17 1.0 0.794194 0.250000 0.661743 Biso 1.000000 C C19 1.0 0.704773 0.750000 0.670350 Biso 1.000000 C C21 1.0 0.313333 0.250000 0.168440 Biso 1.000000 C C23 1.0 0.187482 0.750000 0.168693 Biso 1.000000 C N1 1.0 0.896697 0.250000 0.592064 Biso 1.000000 N N3 1.0 0.603722 0.750000 0.597307 Biso 1.000000 N N5 1.0 0.420054 0.250000 0.098302 Biso 1.000000 N N7 1.0 0.076725 0.750000 0.101693 Biso 1.000000 N N9 1.0 0.674410 0.250000 0.491945 Biso 1.000000 N N11 1.0 0.825094 0.750000 0.497992 Biso 1.000000 N N13 1.0 0.204497 0.250000 0.995086 Biso 1.000000 N N15 1.0 0.295320 0.750000 0.996018 Biso 1.000000 N N17 1.0 0.636010 0.250000 0.654907 Biso 1.000000 N N19 1.0 0.862807 0.750000 0.660592 Biso 1.000000 N N21 1.0 0.156282 0.250000 0.155385 Biso 1.000000 N N23 1.0 0.341386 0.750000 0.156086 Biso 1.000000 N N25 1.0 0.924904 0.250000 0.433578 Biso 1.000000 N N27 1.0 0.576642 0.750000 0.439283 Biso 1.000000 N N29 1.0 0.447724 0.250000 0.935543 Biso 1.000000 N N31 1.0 0.048099 0.750000 0.941648 Biso 1.000000 N N33 1.0 0.620409 0.750000 0.748409 Biso 1.000000 N N35 1.0 0.870902 0.250000 0.744262 Biso 1.000000 N Li1 1.0 0.469900 0.250000 0.769401 Biso 1.000000 Li Li3 1.0 0.406332 0.750000 0.664756 Biso 1.000000 Li Li5 1.0 0.632889 0.250000 0.139452 Biso 1.000000 Li Li7 1.0 0.831351 0.750000 0.134825 Biso 1.000000 Li Cl1 1.0 0.260248 0.000147 0.755432 Biso 1.000000 Cl H1 1.0 0.990724 0.250000 0.736073 Biso 1.000000 H H3 1.0 0.103572 0.750000 0.879820 Biso 1.000000 H H5 1.0 0.870704 0.250000 0.371361 Biso 1.000000 H H7 1.0 0.640039 0.750000 0.379966 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C1a #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model C1a in P21/m' _cell_length_a 8.49311 _cell_length_b 6.51584 _cell_length_c 14.66138 _cell_angle_alpha 90 _cell_angle_beta 89.308 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.152646 0.750000 0.511628 Biso 1.000000 C C3 1.0 0.354234 0.250000 0.509951 Biso 1.000000 C C5 1.0 0.639597 0.750000 0.016242 Biso 1.000000 C C7 1.0 0.857125 0.250000 0.013068 Biso 1.000000 C C9 1.0 0.406256 0.750000 0.570009 Biso 1.000000 C C11 1.0 0.087827 0.250000 0.570087 Biso 1.000000 C C13 1.0 0.890608 0.750000 0.074198 Biso 1.000000 C C15 1.0 0.602582 0.250000 0.065696 Biso 1.000000 C C17 1.0 0.192686 0.750000 0.664952 Biso 1.000000 C C19 1.0 0.317974 0.250000 0.667216 Biso 1.000000 C C21 1.0 0.684200 0.750000 0.171324 Biso 1.000000 C C23 1.0 0.813226 0.250000 0.164865 Biso 1.000000 C N1 1.0 0.087287 0.750000 0.595291 Biso 1.000000 N N3 1.0 0.414881 0.250000 0.594576 Biso 1.000000 N N5 1.0 0.580704 0.750000 0.100712 Biso 1.000000 N N7 1.0 0.922323 0.250000 0.097007 Biso 1.000000 N N9 1.0 0.310326 0.750000 0.496177 Biso 1.000000 N N11 1.0 0.190329 0.250000 0.498686 Biso 1.000000 N N13 1.0 0.798610 0.750000 0.000915 Biso 1.000000 N N15 1.0 0.701780 0.250000 0.993034 Biso 1.000000 N N17 1.0 0.349426 0.750000 0.657417 Biso 1.000000 N N19 1.0 0.156668 0.250000 0.654955 Biso 1.000000 N N21 1.0 0.842907 0.750000 0.161794 Biso 1.000000 N N23 1.0 0.657845 0.250000 0.154009 Biso 1.000000 N N25 1.0 0.066602 0.750000 0.432981 Biso 1.000000 N N27 1.0 0.433942 0.250000 0.432621 Biso 1.000000 N N29 1.0 0.555073 0.750000 0.938503 Biso 1.000000 N N31 1.0 0.948884 0.250000 0.936096 Biso 1.000000 N N33 1.0 0.390105 0.250000 0.747281 Biso 1.000000 N N35 1.0 0.121567 0.750000 0.749061 Biso 1.000000 N Li1 1.0 0.532293 0.750000 0.754501 Biso 1.000000 Li Li3 1.0 0.648759 0.250000 0.643325 Biso 1.000000 Li Li5 1.0 0.369753 0.750000 0.146400 Biso 1.000000 Li Li7 1.0 0.175635 0.250000 0.130565 Biso 1.000000 Li Cl1 1.0 0.753407 0.000000 0.762624 Biso 1.000000 Cl H1 1.0 0.000826 0.750000 0.745089 Biso 1.000000 H H3 1.0 0.889376 0.250000 0.875074 Biso 1.000000 H H5 1.0 0.912482 0.750000 0.287091 Biso 1.000000 H H7 1.0 0.139660 0.250000 0.434502 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C1b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model C1b in P21/m' _cell_length_a 8.52522 _cell_length_b 6.51597 _cell_length_c 14.59982 _cell_angle_alpha 90 _cell_angle_beta 89.625 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.175212 0.750000 0.506141 Biso 1.000000 C C3 1.0 0.325121 0.250000 0.515812 Biso 1.000000 C C5 1.0 0.647214 0.750000 0.011061 Biso 1.000000 C C7 1.0 0.852306 0.250000 0.016038 Biso 1.000000 C C9 1.0 0.419832 0.750000 0.568357 Biso 1.000000 C C11 1.0 0.080831 0.250000 0.576580 Biso 1.000000 C C13 1.0 0.906368 0.750000 0.063884 Biso 1.000000 C C15 1.0 0.596910 0.250000 0.069493 Biso 1.000000 C C17 1.0 0.208729 0.750000 0.668718 Biso 1.000000 C C19 1.0 0.292271 0.250000 0.671254 Biso 1.000000 C C21 1.0 0.687505 0.750000 0.166854 Biso 1.000000 C C23 1.0 0.805577 0.250000 0.170218 Biso 1.000000 C N1 1.0 0.112268 0.750000 0.590291 Biso 1.000000 N N3 1.0 0.390630 0.250000 0.597110 Biso 1.000000 N N5 1.0 0.584997 0.750000 0.097397 Biso 1.000000 N N7 1.0 0.913178 0.250000 0.101804 Biso 1.000000 N N9 1.0 0.330604 0.750000 0.491568 Biso 1.000000 N N11 1.0 0.167058 0.250000 0.499653 Biso 1.000000 N N13 1.0 0.805804 0.750000 0.993789 Biso 1.000000 N N15 1.0 0.694723 0.250000 0.997969 Biso 1.000000 N N17 1.0 0.368494 0.750000 0.654747 Biso 1.000000 N N19 1.0 0.132572 0.250000 0.662653 Biso 1.000000 N N21 1.0 0.845620 0.750000 0.151777 Biso 1.000000 N N23 1.0 0.650099 0.250000 0.157430 Biso 1.000000 N N25 1.0 0.081813 0.750000 0.430678 Biso 1.000000 N N27 1.0 0.418176 0.250000 0.439153 Biso 1.000000 N N29 1.0 0.562269 0.750000 0.934205 Biso 1.000000 N N31 1.0 0.937529 0.250000 0.938308 Biso 1.000000 N N33 1.0 0.374836 0.250000 0.748621 Biso 1.000000 N N35 1.0 0.127961 0.750000 0.744296 Biso 1.000000 N Li1 1.0 0.540321 0.750000 0.771775 Biso 1.000000 Li Li3 1.0 0.585670 0.250000 0.672359 Biso 1.000000 Li Li5 1.0 0.347320 0.750000 0.134776 Biso 1.000000 Li Li7 1.0 0.141594 0.250000 0.141280 Biso 1.000000 Li Cl1 1.0 0.735044 0.000000 0.742270 Biso 1.000000 Cl H1 1.0 0.990714 0.750000 0.596916 Biso 1.000000 H H3 1.0 0.078753 0.250000 0.793378 Biso 1.000000 H H5 1.0 0.139164 0.750000 0.368856 Biso 1.000000 H H7 1.0 0.356656 0.250000 0.378727 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C2 #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model C2 in P21/m ' _cell_length_a 8.58364 _cell_length_b 6.54296 _cell_length_c 14.61782 _cell_angle_alpha 90 _cell_angle_beta 90.92 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.145523 0.750000 0.182297 Biso 1.000000 C C3 1.0 0.162225 0.750000 0.817456 Biso 1.000000 C C5 1.0 0.658227 0.750000 0.676417 Biso 1.000000 C C7 1.0 0.636406 0.750000 0.318945 Biso 1.000000 C C9 1.0 0.936370 0.750000 0.082112 Biso 1.000000 C C11 1.0 0.952578 0.750000 0.912219 Biso 1.000000 C C13 1.0 0.450957 0.750000 0.579434 Biso 1.000000 C C15 1.0 0.435260 0.750000 0.418520 Biso 1.000000 C C17 1.0 0.890606 0.750000 0.233727 Biso 1.000000 C C19 1.0 0.913727 0.750000 0.760256 Biso 1.000000 C C21 1.0 0.415910 0.750000 0.733534 Biso 1.000000 C C23 1.0 0.387586 0.750000 0.263053 Biso 1.000000 C N1 1.0 0.889164 0.250000 0.094403 Biso 1.000000 N N3 1.0 0.909664 0.250000 0.905908 Biso 1.000000 N N5 1.0 0.407478 0.250000 0.594333 Biso 1.000000 N N7 1.0 0.390928 0.250000 0.410250 Biso 1.000000 N N9 1.0 0.045546 0.750000 0.254754 Biso 1.000000 N N11 1.0 0.071225 0.750000 0.742702 Biso 1.000000 N N13 1.0 0.570800 0.750000 0.752106 Biso 1.000000 N N15 1.0 0.545424 0.750000 0.245234 Biso 1.000000 N N17 1.0 0.826097 0.750000 0.149276 Biso 1.000000 N N19 1.0 0.849360 0.750000 0.843066 Biso 1.000000 N N21 1.0 0.349825 0.750000 0.652412 Biso 1.000000 N N23 1.0 0.329198 0.750000 0.347685 Biso 1.000000 N N25 1.0 0.301995 0.750000 0.185009 Biso 1.000000 N N27 1.0 0.322670 0.750000 0.810600 Biso 1.000000 N N29 1.0 0.821250 0.750000 0.684182 Biso 1.000000 N N31 1.0 0.797880 0.750000 0.309206 Biso 1.000000 N N33 1.0 0.876479 0.750000 0.995175 Biso 1.000000 N N35 1.0 0.367823 0.750000 0.501090 Biso 1.000000 N Li1 1.0 0.118397 0.750000 0.393511 Biso 1.000000 Li Li3 1.0 0.154520 0.750000 0.583680 Biso 1.000000 Li Li5 1.0 0.581249 0.750000 0.116116 Biso 1.000000 Li Li7 1.0 0.715486 0.250000 0.976863 Biso 1.000000 Li Cl1 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Cl Cl3 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Cl H1 1.0 0.387166 0.750000 0.869555 Biso 1.000000 H H3 1.0 0.243683 0.250000 0.012719 Biso 1.000000 H H5 1.0 0.875866 0.750000 0.621894 Biso 1.000000 H H7 1.0 0.852591 0.750000 0.371347 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C2a #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model C2a in P21/m ' _cell_length_a 8.49955 _cell_length_b 6.56534 _cell_length_c 14.64321 _cell_angle_alpha 90 _cell_angle_beta 90.73 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.844064 0.750000 0.818284 Biso 1.000000 C C3 1.0 0.838976 0.750000 0.182326 Biso 1.000000 C C5 1.0 0.331698 0.750000 0.321659 Biso 1.000000 C C7 1.0 0.351641 0.750000 0.678474 Biso 1.000000 C C9 1.0 0.055021 0.750000 0.916840 Biso 1.000000 C C11 1.0 0.052927 0.750000 0.087056 Biso 1.000000 C C13 1.0 0.560485 0.750000 0.419217 Biso 1.000000 C C15 1.0 0.557860 0.750000 0.580769 Biso 1.000000 C C17 1.0 0.098440 0.750000 0.765127 Biso 1.000000 C C19 1.0 0.092482 0.750000 0.239889 Biso 1.000000 C C21 1.0 0.598091 0.750000 0.261862 Biso 1.000000 C C23 1.0 0.602611 0.750000 0.735729 Biso 1.000000 C N1 1.0 0.103732 0.250000 0.905002 Biso 1.000000 N N3 1.0 0.100803 0.250000 0.093343 Biso 1.000000 N N5 1.0 0.600355 0.250000 0.409155 Biso 1.000000 N N7 1.0 0.600488 0.250000 0.593260 Biso 1.000000 N N9 1.0 0.943228 0.750000 0.745201 Biso 1.000000 N N11 1.0 0.934608 0.750000 0.255746 Biso 1.000000 N N13 1.0 0.434879 0.750000 0.250267 Biso 1.000000 N N15 1.0 0.443498 0.750000 0.751548 Biso 1.000000 N N17 1.0 0.163827 0.750000 0.848680 Biso 1.000000 N N19 1.0 0.158196 0.750000 0.156135 Biso 1.000000 N N21 1.0 0.658039 0.750000 0.346517 Biso 1.000000 N N23 1.0 0.662156 0.750000 0.651066 Biso 1.000000 N N25 1.0 0.686161 0.750000 0.813828 Biso 1.000000 N N27 1.0 0.679236 0.750000 0.184860 Biso 1.000000 N N29 1.0 0.177646 0.750000 0.318341 Biso 1.000000 N N31 1.0 0.190964 0.750000 0.688225 Biso 1.000000 N N33 1.0 0.122319 0.750000 0.002327 Biso 1.000000 N N35 1.0 0.632359 0.750000 0.499257 Biso 1.000000 N Li1 1.0 0.870311 0.750000 0.596804 Biso 1.000000 Li Li3 1.0 0.893008 0.750000 0.393350 Biso 1.000000 Li Li5 1.0 0.430826 0.750000 0.884733 Biso 1.000000 Li Li6 1.0 0.287150 0.250000 0.997088 Biso 1.000000 Li Cl1 1.0 0.500000 0.000000 0.000000 Biso 1.000000 Cl Cl3 1.0 0.000000 0.000000 0.500000 Biso 1.000000 Cl H1 1.0 0.385428 0.750000 0.185898 Biso 1.000000 H H2 1.0 0.756872 0.250000 0.994694 Biso 1.000000 H H5 1.0 0.328847 0.750000 0.464249 Biso 1.000000 H H7 1.0 0.133215 0.750000 0.626985 Biso 1.000000 H #====================================================================== # CRYSTAL DATA - Model C2b #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'PTI structure in model C2b in P21/m' _cell_length_a 8.52093 _cell_length_b 6.55058 _cell_length_c 14.58790 _cell_angle_alpha 90 _cell_angle_beta 90.44 _cell_angle_gamma 90 _space_group_name_H-M_alt 'P 21/m' _space_group_IT_number 11 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z' 'x, -y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 1.0 0.352526 0.750000 0.820185 Biso 1.000000 C C3 1.0 0.333504 0.750000 0.182869 Biso 1.000000 C C5 1.0 0.834674 0.750000 0.327268 Biso 1.000000 C C7 1.0 0.849505 0.750000 0.686591 Biso 1.000000 C C9 1.0 0.560039 0.750000 0.921865 Biso 1.000000 C C11 1.0 0.544383 0.750000 0.082756 Biso 1.000000 C C13 1.0 0.046648 0.750000 0.421419 Biso 1.000000 C C15 1.0 0.068525 0.750000 0.583056 Biso 1.000000 C C17 1.0 0.608265 0.750000 0.767207 Biso 1.000000 C C19 1.0 0.578258 0.750000 0.244863 Biso 1.000000 C C21 1.0 0.078110 0.750000 0.266373 Biso 1.000000 C C23 1.0 0.108613 0.750000 0.739301 Biso 1.000000 C N1 1.0 0.614979 0.250000 0.903642 Biso 1.000000 N N3 1.0 0.595604 0.250000 0.091855 Biso 1.000000 N N5 1.0 0.090037 0.250000 0.401407 Biso 1.000000 N N7 1.0 0.112698 0.250000 0.586422 Biso 1.000000 N N9 1.0 0.450497 0.750000 0.748441 Biso 1.000000 N N11 1.0 0.422804 0.750000 0.259593 Biso 1.000000 N N13 1.0 0.920507 0.750000 0.250636 Biso 1.000000 N N15 1.0 0.949854 0.750000 0.756890 Biso 1.000000 N N17 1.0 0.668084 0.750000 0.852927 Biso 1.000000 N N19 1.0 0.640892 0.750000 0.160731 Biso 1.000000 N N21 1.0 0.144366 0.750000 0.347621 Biso 1.000000 N N23 1.0 0.171021 0.750000 0.653164 Biso 1.000000 N N25 1.0 0.193422 0.750000 0.816180 Biso 1.000000 N N27 1.0 0.171347 0.750000 0.189878 Biso 1.000000 N N29 1.0 0.672136 0.750000 0.320270 Biso 1.000000 N N31 1.0 0.693528 0.750000 0.689336 Biso 1.000000 N N33 1.0 0.625500 0.750000 0.006799 Biso 1.000000 N N35 1.0 0.130717 0.750000 0.499104 Biso 1.000000 N Li1 1.0 0.411228 0.750000 0.614397 Biso 1.000000 Li Li3 1.0 0.344015 0.750000 0.417186 Biso 1.000000 Li Li5 1.0 0.895845 0.750000 0.893892 Biso 1.000000 Li Li6 1.0 0.792561 0.250000 0.024040 Biso 1.000000 Li Cl1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Cl Cl3 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Cl H1 1.0 0.109579 0.750000 0.129726 Biso 1.000000 H H2 1.0 0.237474 0.250000 0.845923 Biso 1.000000 H H5 1.0 0.616228 0.750000 0.382424 Biso 1.000000 H H7 1.0 0.834497 0.750000 0.543446 Biso 1.000000 H