data_Wien2k_Data
_cell_length_a    5.510746
_cell_length_b   31.625515
_cell_length_c   15.587426
_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         'P2/m   '
_symmetry_space_group_number   10

_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
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
O0001  O   0.55251718  0.30494179  0.17628798  0.05000000
O0002  O   0.06890528  0.30024145  0.89455079  0.05000000
O0003  O   0.97600649  0.29154884  0.70583924  0.05000000
O0004  O   0.95187587  0.28214166  0.50000000  0.05000000
Ti005  Ti  0.85276382  0.28123360  0.18642572  0.05000000
Ti006  Ti  0.35756173  0.27219561  0.10734689  0.05000000
O0007  O   0.48899066  0.26389366  0.00000000  0.05000000
Ti008  Ti  0.97990224  0.25872932  0.60877751  0.05000000
O0009  O   0.77648796  0.22610190  0.84295647  0.05000000
O0010  O   0.23207016  0.22139333  0.61529138  0.05000000
O0011  O   0.27759714  0.21769269  0.13839935  0.05000000
O0012  O   0.75588753  0.21588761  0.62501646  0.05000000
Sr013  Sr  0.50384903  0.17866187  0.25564096  0.05000000
Sr014  Sr  0.49930751  0.18541148  0.50000000  0.05000000
O0015  O   0.98221395  0.18403037  0.00000000  0.05000000
Sr016  Sr  0.49486478  0.17810162  0.00000000  0.05000000
Ti017  Ti  0.99772578  0.17783892  0.87310947  0.05000000
O0018  O   0.02698274  0.16778993  0.25145754  0.05000000
O0019  O   0.97770200  0.16824217  0.50000000  0.05000000
Ti020  Ti  0.01118657  0.16962586  0.62407649  0.05000000
O0021  O   0.30149992  0.13682610  0.61492103  0.05000000
O0022  O   0.72570973  0.13842486  0.12306973  0.05000000
O0023  O   0.22954328  0.13086182  0.88734066  0.05000000
O0024  O   0.78749119  0.12349731  0.62914172  0.05000000
Ti025  Ti  0.49687645  0.08972886  0.12399623  0.05000000
Sr026  Sr  0.99494189  0.08824812  0.00000000  0.05000000
O0027  O   0.48565346  0.09071556  0.24837132  0.05000000
O0028  O   0.51627677  0.08238482  0.50000000  0.05000000
O0029  O   0.51608365  0.08685002  0.00000000  0.05000000
Sr030  Sr  0.00058034  0.08681391  0.24572138  0.05000000
Sr031  Sr  0.00129330  0.08628795  0.50000000  0.05000000
Ti032  Ti  0.50248452  0.08671494  0.62467162  0.05000000
O0033  O   0.21760653  0.04940289  0.62710908  0.05000000
O0034  O   0.26487192  0.04190681  0.87647138  0.05000000
O0035  O   0.76525152  0.04760788  0.12681456  0.05000000
O0036  O   0.71822074  0.03758139  0.63064757  0.05000000
O0037  O   0.00000000  0.00000000  0.00000000  0.05000000
Sr038  Sr  0.50000000  0.00000000  0.00000000  0.05000000
Ti039  Ti  0.00000000  0.00000000  0.12451075  0.05000000
Sr040  Sr  0.50000000  0.00000000  0.24578909  0.05000000
O0041  O   0.00000000  0.00000000  0.24826113  0.05000000
Ti042  Ti  0.00000000  0.00000000  0.37310851  0.05000000
Sr043  Sr  0.50000000  0.00000000  0.50000000  0.05000000
O0044  O   0.00000000  0.00000000  0.50000000  0.05000000
#End data_Wien2k_Data