data_global
_cell_length_a 11.1524
_cell_length_b 7.60359
_cell_length_c 42.9027
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 109.931
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 0.473363 0.463707 0.0190406
Ti 0.239116 0.096606 0.0362854
Ti 0.973363 0.463707 0.0190406
Ti 0.739116 0.096606 0.0362854
Ti 0.473363 0.963708 0.0190406
Ti 0.239116 0.596606 0.0362854
Ti 0.973363 0.963708 0.0190406
Ti 0.739116 0.596606 0.0362854
O 0.283683 0.368805 0.0342387
O 0.060327 0.007208 0.0541356
O 0.425369 0.189716 0.0201302
O 0.134815 0.04445 0.00159935
O 0.783683 0.368805 0.0342387
O 0.560327 0.007208 0.0541356
O 0.925369 0.189716 0.0201302
O 0.634815 0.04445 0.00159935
O 0.283683 0.868805 0.0342387
O 0.060327 0.507208 0.0541356
O 0.425369 0.689716 0.0201302
O 0.134815 0.54445 0.00159935
O 0.783683 0.868805 0.0342387
O 0.560327 0.507208 0.0541356
O 0.925369 0.689716 0.0201302
O 0.634815 0.54445 0.00159935
C 0.55971 0.692733 0.1
C 0.645358 0.595155 0.1
C 0.6 0.4 0.1
C 0.468995 0.302422 0.1
C 0.383347 0.4 0.1
C 0.428705 0.595155 0.1
H 0.595466 0.846577 0.1
H 0.748636 0.672084 0.1
H 0.667519 0.323071 0.1
H 0.433239 0.148578 0.1
H 0.280069 0.323071 0.1
H 0.361186 0.672084 0.1
