data_Crystal
_audit_creation_method         'generated by CrystalMaker X for Windows'
_cell_length_a                   3.254000
_cell_length_b                  20.000000
_cell_length_c                   9.099000
_cell_angle_alpha               90.000000
_cell_angle_beta                90.000000
_cell_angle_gamma               90.000000

_symmetry_space_group_name_H-M     'P m c 21'

loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,1/2+z'
'+x,-y,1/2+z'
'-x,+y,+z'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Site1  Mo 1.0  0.0  0.531247  0.0
 Site2  Mo 1.0  0.5  0.514472  0.23579
 Site3  S 1.0  0.5  0.443055  0.014484
 Site4  S 1.0  0.5  0.406354  0.356478
 Site5  S 1.0  0.0  0.600822  0.207981

