data_image0
_chemical_formula_structural I4S4Zr2
_chemical_formula_sum "I4 S4 Zr2"
_cell_length_a 7.403837719855569
_cell_length_b 7.250825764640433
_cell_length_c 18.99889023
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.70056161343997
_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
I I1 1.0 0.883004323199246 0.40557288963676935 0.5918408973115487 1.0000
I I2 1.0 0.11699568680075512 0.5944271103632325 0.4081591026884513 1.0000
I I3 1.0 0.5225685664375216 0.4055728896367701 0.4081591026884513 1.0000
I I4 1.0 0.4774314235624795 0.5944271103632318 0.5918408973115487 1.0000
S S1 1.0 0.9788586646547724 3.476728744969081e-16 0.39491470856734245 1.0000
S S2 1.0 0.021141325345227134 0.9999999999999997 0.6050852914326573 1.0000
S S3 1.0 0.7550196274893869 0.9999999999999987 0.46079431046829017 1.0000
S S4 1.0 0.244980382510613 1.3465325979743069e-15 0.5392056895317097 1.0000
Zr Zr1 1.0 0.8638600392526596 0.7277200885053151 0.5 1.0000
Zr Zr2 1.0 0.13613997074734166 0.2722799314946868 0.5 1.0000