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

data_NOTT300_0GPa
_symmetry_space_group_name_H-M 'I 41 2 2'
_space_group_IT_number         98
_cell_length_a                 14.83935385
_cell_length_b                 14.83935385
_cell_length_c                 11.88216057
_cell_angle_alpha              90.000000
_cell_angle_beta               90.000000
_cell_angle_gamma              90.000000

loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al 1.924374510325E-01 -1.924374510325E-01 3.981159750029E-17
C 9.391476582057E-02 -1.413587898444E-01 2.011041200239E-01
C 4.272323529946E-02 -6.900589436178E-02 2.601705246649E-01
C 0.000000000000E+00 0.000000000000E+00 2.004379758430E-01
C 4.072913334548E-02 -7.000983663210E-02 3.776628461920E-01
C 0.000000000000E+00 0.000000000000E+00 4.379424631663E-01
H 3.146806854762E-01 -2.500000000000E-01 1.250000000000E-01
H 0.000000000000E+00 0.000000000000E+00 1.092348447938E-01
H 7.157459612229E-02 -1.264517472000E-01 4.210145412551E-01
O 2.498361393242E-01 -2.500000000000E-01 1.250000000000E-01
O 1.231171504623E-01 -1.236073581860E-01 1.039984761347E-01
O 1.061473856893E-01 -2.144137774581E-01 2.549011649022E-01

