# Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is (c) The Owner Societies 2010

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

_chemical_formula_structural       
'Si P'

_cell_length_a                         4.390080
_cell_length_b                         6.364399
_cell_length_c                         4.797208
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'C m c m'
_symmetry_Int_Tables_number            63

loop_
   _atom_site_label
   _atom_site_type_symbol
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_thermal_displace_type
   _atom_site_B_iso_or_equiv
   SI1	Si       1.0    0.50000      0.82477      0.25000     Biso  1.000
   P1	P        1.0    0.50000      0.78392      0.75000     Biso  1.000