data_12_4
_audit_creation_method	'Created with Diamond v2.0'
_audit_creation_date	04-01-07
_audit_update_record	04-01-07
_chemical_formula_sum	'S12 Ti6'
_chemical_formula_weight	672.072
_cell_length_a	 5.1782
_cell_length_b	 5.1857
_cell_length_c	 8.8046
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	112.810
_cell_volume	217.9
_symmetry_int_tables_number	12
_symmetry_space_group_name_H-M	'B 1 1 2/m'
_symmetry_space_group_name_Hall	'-B_2'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S	?	1.200
Ti	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
S1 S  0.2303  0.7608  0.0000  1.000 4 i ? d Uiso  0.50000
S1 S  0.2367  0.2610  0.8319  1.000 8 j ? d ? ?
Ti1 Ti  0.0000  0.0000  0.0000  1.000 2 a ? d Uiso  0.25000
Ti1 Ti  0.0000  0.5000  0.1674  1.000 4 h ? d Uiso  0.50000

