# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

data_CAU13_0GPa
_symmetry_space_group_name_H-M 'P -1'
_cell_length_a                 6.64642314
_cell_length_b                 8.55040394
_cell_length_c                 9.22563223
_cell_angle_alpha              102.055017
_cell_angle_beta               108.794076
_cell_angle_gamma              92.114855

loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al 3.686350284179E-35 1.993837635336E-19 5.115751414779E-35
Al -5.000000000000E-01 -2.981555974335E-18 5.421010862428E-20
C 3.610143024721E-01 2.302850528776E-01 2.206202441013E-01
C 4.412216369798E-01 3.485985513954E-01 3.798534134949E-01
C -3.613843790274E-01 4.631927936853E-01 4.027406584662E-01
C 2.686684642126E-01 4.409491999001E-01 4.255120748196E-01
C -1.568921919534E-01 -1.195479846756E-01 2.225805742258E-01
C -9.073149794168E-02 -1.566841028193E-01 3.851462084483E-01
C -2.175893114640E-01 -6.594896056620E-02 4.833772335745E-01
C -1.512147476442E-01 1.162747612383E-01 -4.729954080687E-01
O 2.448088185559E-01 -9.428403010632E-02 -4.699660268452E-04
O -4.984233665504E-01 1.805997494811E-01 1.619385981979E-01
O 1.624567889526E-01 1.831213794067E-01 1.608798942914E-01
O -1.391175775819E-02 -1.041243177137E-01 1.614375782700E-01
O -3.533401812539E-01 -1.068956754884E-01 1.584476134923E-01
H -1.938664461633E-01 1.614388728026E-01 4.195071508817E-01
H -2.380021380618E-01 1.765468316196E-01 -3.987671771364E-01
H -1.341036887327E-01 -2.865231431804E-01 3.649619262634E-01
H 4.943995553704E-01 2.700239256347E-01 4.618985249529E-01
H 3.890559846009E-01 9.188619212454E-02 -4.173627487968E-01
H 1.845837534580E-01 1.081428870158E-01 4.083719491788E-01
H 2.136484529589E-01 -4.758721870495E-01 3.484244729744E-01
H 1.298163481610E-01 3.573013330335E-01 4.076600241838E-01
H 2.419271566346E-01 -3.950714089220E-01 -3.677715693411E-01
H 4.095701849616E-01 4.531750818255E-01 -3.251619510885E-01
H 2.407414214828E-01 -2.063337174260E-01 1.628987639909E-03

