_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'P 31 2 1'

_cell_length_a                   8.851(5)
_cell_length_b                   8.851(5)
_cell_length_c                   23.244(5)
_cell_angle_gamma                120.000(5)
_cell_volume                     1577.0(18)
_cell_formula_units_Z            3

_diffrn_ambient_temperature      180.00(10)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073

_refine_ls_number_parameters     142
_refine_ls_number_reflns         2767
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0735

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.40305(16) 0.000000 0.333333 0.0354(4) Uani 1 2 d S T P . .
S S 1.0016(3) 0.4521(3) 0.29856(9) 0.0534(6) Uani 1 1 d . . . . .
N1 N 0.3265(7) -0.0856(7) 0.2443(2) 0.0372(14) Uani 1 1 d . . . . .
N2 N 0.2909(8) 0.1624(8) 0.3034(2) 0.0379(14) Uani 1 1 d . . . . .
N3 N 0.6576(9) 0.1960(8) 0.3156(3) 0.0448(16) Uani 1 1 d . . . . .
H2 H 0.369389 0.283770 0.314851 0.045 Uiso 1 1 calc R . . . .
C1 C 0.3351(10) -0.2135(9) 0.2182(3) 0.0441(19) Uani 1 1 d . . . . .
H1 H 0.357653 -0.287729 0.240298 0.053 Uiso 1 1 calc R . . . .
C2 C 0.3118(10) -0.2428(11) 0.1585(3) 0.052(2) Uani 1 1 d . . . . .
H2A H 0.313933 -0.337136 0.141781 0.062 Uiso 1 1 calc R . . . .
C3 C 0.2862(10) -0.1308(11) 0.1260(3) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.276411 -0.145670 0.086312 0.064 Uiso 1 1 calc R . . . .
C4 C 0.2738(10) 0.0097(10) 0.1512(3) 0.0448(19) Uani 1 1 d . . . . .
C5 C 0.2926(9) 0.0247(8) 0.2120(3) 0.0369(15) Uani 1 1 d . . . . .
C6 C 0.2437(11) 0.1273(12) 0.1213(3) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.234698 0.120742 0.081384 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2274(10) 0.2517(11) 0.1496(3) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.206663 0.329290 0.128825 0.065 Uiso 1 1 calc R . . . .
C8 C 0.2412(10) 0.2665(11) 0.2101(3) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.227902 0.351703 0.228992 0.063 Uiso 1 1 calc R . . . .
C9 C 0.2743(10) 0.1543(10) 0.2405(3) 0.0374(16) Uani 1 1 d . . . . .
C10 C 0.1226(10) 0.0985(10) 0.3328(3) 0.0429(18) Uani 1 1 d . . . . .
H10A H 0.054215 0.140240 0.312909 0.051 Uiso 1 1 calc R . . . .
H10B H 0.142349 0.143031 0.371884 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7991(10) 0.3027(9) 0.3090(3) 0.0364(16) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe 0.0376(6) 0.0331(9) 0.0341(7) -0.0013(6) -0.0006(3) 0.0165(4)
S 0.0460(14) 0.0436(12) 0.0634(12) -0.0042(9) 0.0078(10) 0.0169(11)
N1 0.031(3) 0.039(4) 0.037(3) 0.002(3) 0.005(3) 0.015(3)
N2 0.042(4) 0.029(3) 0.038(3) 0.004(3) 0.007(3) 0.015(3)
N3 0.044(4) 0.044(4) 0.043(3) 0.003(3) 0.004(3) 0.019(4)
C1 0.047(5) 0.036(4) 0.046(4) -0.008(3) 0.004(3) 0.018(4)
C2 0.050(5) 0.043(5) 0.054(5) -0.016(4) -0.003(4) 0.017(4)
C3 0.045(5) 0.059(6) 0.044(4) -0.012(4) -0.003(4) 0.016(4)
C4 0.037(5) 0.052(5) 0.035(3) 0.001(4) 0.003(3) 0.014(4)
C5 0.030(4) 0.036(4) 0.036(3) 0.001(3) 0.001(3) 0.010(4)
C6 0.047(5) 0.066(6) 0.039(4) 0.003(4) -0.009(4) 0.023(5)
C7 0.052(6) 0.053(6) 0.050(5) 0.013(4) -0.007(4) 0.022(5)
C8 0.056(6) 0.059(5) 0.048(5) 0.008(4) 0.000(4) 0.032(5)
C9 0.029(4) 0.041(5) 0.036(4) 0.008(3) 0.000(3) 0.013(3)
C10 0.048(5) 0.053(5) 0.035(4) 0.003(4) 0.003(3) 0.032(4)
C11 0.054(5) 0.035(4) 0.026(3) 0.002(3) 0.001(3) 0.027(4)