
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_FURHUV02
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
_cell_length_a                   8.1885(14)
_cell_length_b                   13.124(2)
_cell_length_c                   8.4105(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.919(12)
_cell_angle_gamma                90
_cell_volume                     832.489
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.61397(7) 0.82251(5) 0.19867(6)
S2 S 0.52676(8) 0.92072(5) 0.34022(6)
S3 S 0.46422(7) 1.05716(5) 0.20959(6)
S4 S 0.67439(8) 1.15488(6) 0.32395(7)
S1A S 0.88603(7) 0.82251(5) 0.30133(6)
S2A S 0.97324(8) 0.92072(5) 0.15978(6)
S3A S 1.03578(7) 1.05716(5) 0.29041(6)
S4A S 0.82561(8) 1.15488(6) 0.17605(7)
S5 S 0.69746(8) 0.70409(5) 0.61725(7)
S6 S 0.84952(9) 0.60750(6) 0.53932(8)
S7 S 0.71862(9) 0.47046(6) 0.47341(7)
S8 S 0.82971(9) 0.37355(6) 0.67988(9)
S5A S 0.80254(8) 0.70409(5) 0.88275(7)
S6A S 0.65048(9) 0.60750(6) 0.96068(8)
S7A S 0.78138(9) 0.47046(6) 1.02659(7)
S8A S 0.67029(9) 0.37355(6) 0.82012(9)

#END
