data_Wien2k_Data _cell_length_a 7.793387 _cell_length_b 27.553789 _cell_length_c 35.036386 _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_measurement_temperature 0.0 _diffrn_ambient_temperature 0.0 _symmetry_space_group_name_H-M 'Pmmm ' _symmetry_space_group_number 47 _refine_date '28- 1-2015' _refine_method 'generated from Wien2k code' _refine_special_details ; Structure converted from Wien2k struct file, Version 9.1 File Name /home/ldm/Alicia/2014/Publish_HYBR/Structs/Structs.struct Title 'blebleble' ; loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,+z -x,+y,-z +x,-y,-z -x,-y,-z +x,+y,-z +x,-y,+z -x,+y,+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ti001 Ti 0.24404787 0.22951346 0.29924867 0.05000000 Ti002 Ti 0.24256122 0.33670697 0.29868427 0.05000000 Ti003 Ti 0.25499191 0.44713860 0.29770903 0.05000000 Ti004 Ti 0.24748603 0.11511000 0.29747697 0.05000000 Ti005 Ti 0.50000000 0.71087303 0.24450941 0.05000000 Ti006 Ti 0.00000000 0.50000000 0.75723471 0.05000000 Ti007 Ti 0.50000000 0.60102234 0.24161424 0.05000000 Ti008 Ti 0.00000000 0.61145317 0.75824234 0.05000000 Ti009 Ti 0.00000000 0.19021757 0.23855834 0.05000000 Ti010 Ti 0.00000000 0.06303984 0.75803284 0.05000000 Ti011 Ti 0.50000000 0.81987903 0.24162578 0.05000000 Ti012 Ti 0.50000000 0.06194816 0.75791807 0.05000000 Ti013 Ti 0.50000000 0.80189513 0.15684554 0.05000000 Ti014 Ti 0.00000000 0.80276494 0.84280647 0.05000000 Ti015 Ti 0.00000000 0.59989408 0.15711820 0.05000000 Ti016 Ti 0.50000000 0.60168336 0.84336280 0.05000000 Ti017 Ti 0.00000000 0.00000000 0.15380160 0.05000000 Ti018 Ti 0.50000000 0.00000000 0.84639284 0.05000000 Ti019 Ti 0.50000000 0.70087265 0.08043752 0.05000000 Ti020 Ti 0.00000000 0.70038968 0.91983675 0.05000000 Ti021 Ti 0.50000000 0.50000000 0.07965388 0.05000000 Ti022 Ti 0.00000000 0.50000000 0.91970410 0.05000000 Ti023 Ti 0.00000000 0.90003689 0.07801573 0.05000000 Ti024 Ti 0.50000000 0.89981256 0.92191677 0.05000000 Ti025 Ti 0.50000000 0.00000000 0.00000000 0.05000000 Ti026 Ti 0.00000000 0.00000000 0.00000000 0.05000000 Ti027 Ti 0.50000000 0.79967859 0.00000000 0.05000000 Ti028 Ti 0.00000000 0.79959472 0.00000000 0.05000000 Ti029 Ti 0.00000000 0.60038702 0.00000000 0.05000000 Ti030 Ti 0.50000000 0.60066480 0.00000000 0.05000000 Sr031 Sr 0.23533747 0.29724263 0.16646726 0.05000000 Sr032 Sr 0.26519914 0.50000000 0.16655730 0.05000000 Sr033 Sr 0.24905930 0.09910334 0.16068765 0.05000000 Sr034 Sr 0.24960063 0.19943260 0.07893564 0.05000000 Sr035 Sr 0.24927873 0.39914293 0.07940636 0.05000000 Sr036 Sr 0.24979398 0.00000000 0.07770154 0.05000000 Sr037 Sr 0.25011286 0.89992732 0.00000000 0.05000000 Sr038 Sr 0.24981110 0.70027930 0.00000000 0.05000000 Sr039 Sr 0.24937602 0.50000000 0.00000000 0.05000000 Sr040 Sr 0.50000000 0.00000000 0.33335460 0.05000000 Sr041 Sr 0.00000000 0.00000000 0.33161951 0.05000000 O0042 O 0.75458168 0.28350941 0.66961335 0.05000000 O0043 O 0.74018575 0.17126141 0.67366379 0.05000000 O0044 O 0.24672454 0.39241663 0.32768886 0.05000000 O0045 O 0.00000000 0.88293541 0.28087621 0.05000000 O0046 O 0.50000000 0.87987618 0.72206318 0.05000000 O0047 O 0.00000000 0.77487202 0.28762717 0.05000000 O0048 O 0.50000000 0.76951120 0.71681312 0.05000000 O0049 O 0.50000000 0.55738774 0.28419790 0.05000000 O0050 O 0.00000000 0.55536743 0.71873871 0.05000000 O0051 O 0.00000000 0.65711051 0.28323350 0.05000000 O0052 O 0.50000000 0.65785964 0.71709632 0.05000000 O0053 O 0.24937650 0.18118789 0.25187704 0.05000000 O0054 O 0.26389322 0.28522539 0.25678450 0.05000000 O0055 O 0.23667750 0.50000000 0.25488628 0.05000000 O0056 O 0.25005217 0.39294836 0.25191622 0.05000000 O0057 O 0.25063158 0.07569459 0.24622191 0.05000000 O0058 O 0.00000000 0.85478402 0.19811523 0.05000000 O0059 O 0.50000000 0.85539495 0.80281760 0.05000000 O0060 O 0.00000000 0.55228216 0.20379378 0.05000000 O0061 O 0.50000000 0.55816376 0.79932170 0.05000000 O0062 O 0.00000000 0.76070288 0.20274413 0.05000000 O0063 O 0.50000000 0.76163913 0.79412523 0.05000000 O0064 O 0.50000000 0.65833258 0.20442446 0.05000000 O0065 O 0.00000000 0.64989157 0.80194334 0.05000000 O0066 O 0.00000000 0.94819725 0.19137775 0.05000000 O0067 O 0.50000000 0.94851977 0.80837304 0.05000000 O0068 O 0.25095050 0.19859823 0.15536231 0.05000000 O0069 O 0.25046366 0.39845246 0.15646324 0.05000000 O0070 O 0.25009449 0.00000000 0.15263263 0.05000000 O0071 O 0.50000000 0.85002836 0.11795960 0.05000000 O0072 O 0.00000000 0.85084729 0.88186598 0.05000000 O0073 O 0.50000000 0.74750921 0.12295108 0.05000000 O0074 O 0.00000000 0.74743473 0.87741073 0.05000000 O0075 O 0.00000000 0.54820765 0.12122537 0.05000000 O0076 O 0.50000000 0.54905303 0.87882851 0.05000000 O0077 O 0.00000000 0.64915313 0.11858166 0.05000000 O0078 O 0.50000000 0.65094753 0.88062900 0.05000000 O0079 O 0.50000000 0.94981874 0.11597279 0.05000000 O0080 O 0.00000000 0.95014166 0.88426056 0.05000000 O0081 O 0.25047068 0.50000000 0.07939749 0.05000000 O0082 O 0.24989693 0.29911591 0.07932693 0.05000000 O0083 O 0.25005568 0.10115574 0.07770052 0.05000000 O0084 O 0.50000000 0.55039870 0.04030497 0.05000000 O0085 O 0.00000000 0.55050917 0.95955791 0.05000000 O0086 O 0.50000000 0.75077116 0.04090444 0.05000000 O0087 O 0.00000000 0.75051747 0.95924556 0.05000000 O0088 O 0.50000000 0.65030248 0.04011225 0.05000000 O0089 O 0.00000000 0.65040972 0.96022726 0.05000000 O0090 O 0.50000000 0.84950030 0.03896801 0.05000000 O0091 O 0.00000000 0.84937017 0.96094922 0.05000000 O0092 O 0.00000000 0.94971375 0.03879131 0.05000000 O0093 O 0.50000000 0.94970512 0.96111645 0.05000000 O0094 O 0.24999933 0.00000000 0.00000000 0.05000000 O0095 O 0.25003004 0.79847209 0.00000000 0.05000000 O0096 O 0.25010074 0.59999109 0.00000000 0.05000000 O0097 O 0.00000000 0.00000000 0.26322999 0.05000000 O0098 O 0.50000000 0.00000000 0.26444129 0.05000000 O0099 O 0.74886950 0.50000000 0.32937171 0.05000000 O0100 O 0.74658365 0.93908046 0.32649646 0.05000000 #End data_Wien2k_Data