#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_FeS2

#------------------ SUBMISSION DETAILS --------------------------------------#

_publ_contact_author_name          'Gumeniuk, R.'
_publ_contact_author_address       'Institut fuer Experimentelle Physik, TU Bergakademie Freiberg, Leipziger Strasse 23, 09596 Freiberg, Germany'
_publ_contact_author_email         'roman.gumeniuk@physik.tu-freiberg.de'
_publ_contact_author_fax           ?
_publ_contact_author_phone         ?
_publ_requested_journal            'Dalton Transactions'

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date              ?
_audit_creation_method            'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum             'Fe1 S2'
_chemical_formula_weight          119.98
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
FE    Fe        4.00     .346     .844 International_Tables_Vol_IV_Table_2.3.1
S     S         8.00     .125     .123 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

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

_symmetry_cell_setting            cubic
_symmetry_space_group_name_H-M    'P a -3'
_symmetry_space_group_name_Hall   '-P 2ac 2ab 3'

_cell_length_a                    5.4178(2)
_cell_length_b                    5.4178(2)
_cell_length_c                    5.4178(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      159.02(2)
_cell_formula_units_Z             4

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description        'prism'
_exptl_crystal_colour             'pale yellow'
_exptl_crystal_size_max           0.80
_exptl_crystal_size_mid           0.70
_exptl_crystal_size_min           0.60
_chemical_formula_analytical      'Fe1 S2'
_exptl_crystal_size_rad           ?
_exptl_absorpt_correction_T_min   0.670
_exptl_absorpt_correction_T_max   1
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'
_exptl_absorpt_correction_type    multi-scan
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     5.0112
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              232
_exptl_absorpt_coefficient_mu     11.53

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature          295.0
_cell_measurement_reflns_used          1587
_cell_measurement_theta_min            8.4
_cell_measurement_theta_max            42.7

_diffrn_ambient_temperature            295.0
_diffrn_source_power                   1.9
_diffrn_source_voltage                 50.0
_diffrn_source_current                 38.0
_diffrn_radiation_source               'Sealed Tube'
_diffrn_radiation_monochromator        'Graphite Monochromator'
_diffrn_radiation_detector             'CCD'
_diffrn_measurement_device
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from φ-scans'
_diffrn_reflns_theta_full               37.7
_diffrn_measured_fraction_theta_max     1.0
_diffrn_measured_fraction_theta_full    1.0

_diffrn_reflns_reduction_process        'Lp corrections applied'
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: 10.0000 - 190.0000
	     Image width: 0.5000
	        Exp time: 25.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 42.1300
	          2theta: -10.0000
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_orient_matrix_UB_11             0.090752
_diffrn_orient_matrix_UB_12             0.128718
_diffrn_orient_matrix_UB_13             0.096173
_diffrn_orient_matrix_UB_21             0.046346
_diffrn_orient_matrix_UB_22             -0.126728
_diffrn_orient_matrix_UB_23             0.125879
_diffrn_orient_matrix_UB_31             0.153850
_diffrn_orient_matrix_UB_32             -0.037752
_diffrn_orient_matrix_UB_33             -0.094650
_diffrn_orient_matrix_type              'd*Trek'

_diffrn_radiation_wavelength      0.710730
_diffrn_radiation_type            MoK\a

_diffrn_reflns_number             145
_diffrn_reflns_av_R_equivalents   0.0106
_diffrn_reflns_av_sigmaI/netI     0.0110

_diffrn_reflns_limit_h_min          -9
_diffrn_reflns_limit_h_max           7
_diffrn_reflns_limit_k_min          -9
_diffrn_reflns_limit_k_max           8
_diffrn_reflns_limit_l_min          -9
_diffrn_reflns_limit_l_max           4
_diffrn_reflns_theta_min          6.523
_diffrn_reflns_theta_max          74.930

_reflns_number_total              140
_reflns_number_gt                 140
_reflns_threshold_expression     'Fₒ > 4σ(Fₒ)'

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection        ?
_computing_cell_refinement        'WinCSD'
_computing_data_reduction         'WinCSD'
_computing_structure_solution     'WinCSD'
_computing_structure_refinement   'WinCSD'
_computing_molecular_graphics     ?
_computing_publication_material   'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details
?

_refine_ls_structure_factor_coef  Inet
_refine_ls_matrix_type            fullcycle

_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details      '66.0775Log(Fₒ)⁴'
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      Sheldrick
_refine_ls_extinction_coef        0.052(5)
_refine_ls_abs_structure_details  ?
_refine_ls_abs_structure_Flack    ?
_refine_ls_number_reflns          145
_refine_ls_number_parameters      0
_refine_ls_number_restraints      ?
_refine_ls_number_constraints     ?
_refine_ls_restrained_S_all       1.025
_refine_ls_restrained_S_obs       1.025
_refine_ls_shift/su_max           0.006602
_refine_ls_shift/su_mean          0.001499

_refine_ls_R_factor_all           0.015
_refine_ls_R_factor_gt            0.0151
_refine_ls_wR_factor_all          0.015
_refine_ls_wR_factor_ref          0.0176
_refine_ls_goodness_of_fit_ref    1.02
_refine_diff_density_max          0.31423
_refine_diff_density_min          -0.26125

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Fe1  FE  0          0          0          Uani 0.00438(8)  4       1.0
S1   S   0.38482(6) 0.38482    0.38482    Uani 0.00524(9)  8       1.0




loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1     S1       2.2640(4)    4_455   yes
Fe1     S1       2.2640(4)    7_545   yes
Fe1     S1       2.2640(4)   10_545   yes
Fe1     S1       2.2640(4)   16_554   yes
Fe1     S1       2.2640(4)   19_455   yes
Fe1     S1       2.2640(4)   22_554   yes
Fe1     S1       3.4477(4)    4_445   yes
Fe1     S1       3.4477(4)    7_544   yes
Fe1     S1       3.4477(4)   10_645   yes
Fe1     S1       3.4477(4)   16_564   yes
Fe1     S1       3.4477(4)   19_456   yes
Fe1     S1       3.4477(4)   22_454   yes
S1      S1       2.1615(5)   13_666   yes
S1      S1       3.0777(5)    4_555   yes
S1      S1       3.0777(5)    4_455   yes
S1      S1       3.0777(5)    7_555   yes
S1      S1       3.0777(5)    7_545   yes
S1      S1       3.0777(5)   22_555   yes
S1      S1       3.0777(5)   22_554   yes
S1      S1       3.3211(5)   10_655   yes
S1      S1       3.3211(5)   10_645   yes
S1      S1       3.3211(5)   16_565   yes
S1      S1       3.3211(5)   16_564   yes
S1      S1       3.3211(5)   19_556   yes
S1      S1       3.3211(5)   19_456   yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1      Fe1     S1        94.36(2)    4_455    .      7_545  yes
S1      Fe1     S1        85.64(2)    4_455    .     10_545  yes
S1      Fe1     S1       180.00(2)    4_455    .     16_554  yes
S1      Fe1     S1        85.64(2)    4_455    .     19_455  yes
S1      Fe1     S1        94.36(2)    4_455    .     22_554  yes
S1      Fe1     S1       142.23(2)    4_455    .      4_445  yes
S1      Fe1     S1       118.88(2)    4_455    .      7_544  yes
S1      Fe1     S1       112.53(2)    4_455    .     10_645  yes
S1      Fe1     S1        37.77(1)    4_455    .     16_564  yes
S1      Fe1     S1        61.12(2)    4_455    .     19_456  yes
S1      Fe1     S1        67.47(2)    4_455    .     22_454  yes
S1      Fe1     S1        85.64(2)    7_545    .     10_545  yes
S1      Fe1     S1        85.64(2)    7_545    .     16_554  yes
S1      Fe1     S1       180.00(2)    7_545    .     19_455  yes
S1      Fe1     S1        94.36(2)    7_545    .     22_554  yes
S1      Fe1     S1        67.47(2)    7_545    .      4_445  yes
S1      Fe1     S1       142.23(2)    7_545    .      7_544  yes
S1      Fe1     S1        61.12(2)    7_545    .     10_645  yes
S1      Fe1     S1       112.53(2)    7_545    .     16_564  yes
S1      Fe1     S1        37.77(1)    7_545    .     19_456  yes
S1      Fe1     S1       118.88(2)    7_545    .     22_454  yes
S1      Fe1     S1        94.36(2)   10_545    .     16_554  yes
S1      Fe1     S1        94.36(2)   10_545    .     19_455  yes
S1      Fe1     S1       180.00(2)   10_545    .     22_554  yes
S1      Fe1     S1        61.12(2)   10_545    .      4_445  yes
S1      Fe1     S1       112.53(2)   10_545    .      7_544  yes
S1      Fe1     S1       142.23(2)   10_545    .     10_645  yes
S1      Fe1     S1       118.88(2)   10_545    .     16_564  yes
S1      Fe1     S1        67.47(2)   10_545    .     19_456  yes
S1      Fe1     S1        37.77(1)   10_545    .     22_454  yes
S1      Fe1     S1        94.36(2)   16_554    .     19_455  yes
S1      Fe1     S1        85.64(2)   16_554    .     22_554  yes
S1      Fe1     S1        37.77(1)   16_554    .      4_445  yes
S1      Fe1     S1        61.12(2)   16_554    .      7_544  yes
S1      Fe1     S1        67.47(2)   16_554    .     10_645  yes
S1      Fe1     S1       142.23(2)   16_554    .     16_564  yes
S1      Fe1     S1       118.88(2)   16_554    .     19_456  yes
S1      Fe1     S1       112.53(2)   16_554    .     22_454  yes
S1      Fe1     S1        85.64(2)   19_455    .     22_554  yes
S1      Fe1     S1       112.53(2)   19_455    .      4_445  yes
S1      Fe1     S1        37.77(1)   19_455    .      7_544  yes
S1      Fe1     S1       118.88(2)   19_455    .     10_645  yes
S1      Fe1     S1        67.47(2)   19_455    .     16_564  yes
S1      Fe1     S1       142.23(2)   19_455    .     19_456  yes
S1      Fe1     S1        61.12(2)   19_455    .     22_454  yes
S1      Fe1     S1       118.88(2)   22_554    .      4_445  yes
S1      Fe1     S1        67.47(2)   22_554    .      7_544  yes
S1      Fe1     S1        37.77(1)   22_554    .     10_645  yes
S1      Fe1     S1        61.12(2)   22_554    .     16_564  yes
S1      Fe1     S1       112.53(2)   22_554    .     19_456  yes
S1      Fe1     S1       142.23(2)   22_554    .     22_454  yes
S1      Fe1     S1        91.88(1)    4_445    .      7_544  yes
S1      Fe1     S1        88.12(1)    4_445    .     10_645  yes
S1      Fe1     S1       180.00(1)    4_445    .     16_564  yes
S1      Fe1     S1        88.12(1)    4_445    .     19_456  yes
S1      Fe1     S1        91.88(1)    4_445    .     22_454  yes
S1      Fe1     S1        88.12(1)    7_544    .     10_645  yes
S1      Fe1     S1        88.12(1)    7_544    .     16_564  yes
S1      Fe1     S1       180.00(1)    7_544    .     19_456  yes
S1      Fe1     S1        91.88(1)    7_544    .     22_454  yes
S1      Fe1     S1        91.88(1)   10_645    .     16_564  yes
S1      Fe1     S1        91.88(1)   10_645    .     19_456  yes
S1      Fe1     S1       180.00(1)   10_645    .     22_454  yes
S1      Fe1     S1        91.88(1)   16_564    .     19_456  yes
S1      Fe1     S1        88.12(1)   16_564    .     22_454  yes
S1      Fe1     S1        88.12(1)   19_456    .     22_454  yes
S1      S1      Fe1      102.32(2)   13_666    .      4_555  yes
S1      S1      Fe1      102.32(2)   13_666    .      7_555  yes
S1      S1      Fe1      102.32(2)   13_666    .     10_555  yes
S1      S1      S1        76.46(2)   13_666    .      4_555  yes
S1      S1      S1       141.46(2)   13_666    .      4_455  yes
S1      S1      S1        76.46(2)   13_666    .      7_555  yes
S1      S1      S1       141.46(2)   13_666    .      7_545  yes
S1      S1      S1        76.46(2)   13_666    .     22_555  yes
S1      S1      S1       141.46(2)   13_666    .     22_554  yes
S1      S1      S1        64.28(2)   13_666    .     10_655  yes
S1      S1      S1       120.53(2)   13_666    .     10_645  yes
S1      S1      S1        64.28(2)   13_666    .     16_565  yes
S1      S1      S1       120.53(2)   13_666    .     16_564  yes
S1      S1      S1        64.28(2)   13_666    .     19_556  yes
S1      S1      S1       120.53(2)   13_666    .     19_456  yes
S1      S1      Fe1       39.91(2)   13_666    .      4_565  yes
S1      S1      Fe1       39.91(2)   13_666    .      7_556  yes
S1      S1      Fe1       39.91(2)   13_666    .     10_655  yes
Fe1     S1      Fe1      115.57(2)    4_555    .      7_555  yes
Fe1     S1      Fe1      115.57(2)    4_555    .     10_555  yes
Fe1     S1      S1        83.58(2)    4_555    .      4_555  yes
Fe1     S1      S1       111.93(2)    4_555    .      4_455  yes
Fe1     S1      S1       160.28(2)    4_555    .      7_555  yes
Fe1     S1      S1        47.18(1)    4_555    .      7_545  yes
Fe1     S1      S1        47.18(1)    4_555    .     22_555  yes
Fe1     S1      S1        78.78(2)    4_555    .     22_554  yes
Fe1     S1      S1       140.25(2)    4_555    .     10_655  yes
Fe1     S1      S1        42.82(1)    4_555    .     10_645  yes
Fe1     S1      S1       104.03(2)    4_555    .     16_565  yes
Fe1     S1      S1       133.80(2)    4_555    .     16_564  yes
Fe1     S1      S1        42.82(1)    4_555    .     19_556  yes
Fe1     S1      S1        73.51(2)    4_555    .     19_456  yes
Fe1     S1      Fe1      142.23(2)    4_555    .      4_565  yes
Fe1     S1      Fe1       81.39(2)    4_555    .      7_556  yes
Fe1     S1      Fe1       81.39(2)    4_555    .     10_655  yes
Fe1     S1      Fe1      115.57(2)    7_555    .     10_555  yes
Fe1     S1      S1        47.18(1)    7_555    .      4_555  yes
Fe1     S1      S1        78.78(2)    7_555    .      4_455  yes
Fe1     S1      S1        83.58(2)    7_555    .      7_555  yes
Fe1     S1      S1       111.93(2)    7_555    .      7_545  yes
Fe1     S1      S1       160.28(2)    7_555    .     22_555  yes
Fe1     S1      S1        47.18(1)    7_555    .     22_554  yes
Fe1     S1      S1        42.82(1)    7_555    .     10_655  yes
Fe1     S1      S1        73.51(2)    7_555    .     10_645  yes
Fe1     S1      S1       140.25(2)    7_555    .     16_565  yes
Fe1     S1      S1        42.82(1)    7_555    .     16_564  yes
Fe1     S1      S1       104.03(2)    7_555    .     19_556  yes
Fe1     S1      S1       133.80(2)    7_555    .     19_456  yes
Fe1     S1      Fe1       81.39(2)    7_555    .      4_565  yes
Fe1     S1      Fe1      142.23(2)    7_555    .      7_556  yes
Fe1     S1      Fe1       81.39(2)    7_555    .     10_655  yes
Fe1     S1      S1       160.28(2)   10_555    .      4_555  yes
Fe1     S1      S1        47.18(1)   10_555    .      4_455  yes
Fe1     S1      S1        47.18(1)   10_555    .      7_555  yes
Fe1     S1      S1        78.78(2)   10_555    .      7_545  yes
Fe1     S1      S1        83.58(2)   10_555    .     22_555  yes
Fe1     S1      S1       111.93(2)   10_555    .     22_554  yes
Fe1     S1      S1       104.03(2)   10_555    .     10_655  yes
Fe1     S1      S1       133.80(2)   10_555    .     10_645  yes
Fe1     S1      S1        42.82(1)   10_555    .     16_565  yes
Fe1     S1      S1        73.51(2)   10_555    .     16_564  yes
Fe1     S1      S1       140.25(2)   10_555    .     19_556  yes
Fe1     S1      S1        42.82(1)   10_555    .     19_456  yes
Fe1     S1      Fe1       81.39(2)   10_555    .      4_565  yes
Fe1     S1      Fe1       81.39(2)   10_555    .      7_556  yes
Fe1     S1      Fe1      142.23(2)   10_555    .     10_655  yes
S1      S1      S1       123.32(2)    4_555    .      4_455  yes
S1      S1      S1       114.70(2)    4_555    .      7_555  yes
S1      S1      S1       114.70(2)    4_555    .      7_545  yes
S1      S1      S1       114.70(2)    4_555    .     22_555  yes
S1      S1      S1        65.30(2)    4_555    .     22_554  yes
S1      S1      S1        57.35(1)    4_555    .     10_655  yes
S1      S1      S1        57.35(1)    4_555    .     10_645  yes
S1      S1      S1       140.75(2)    4_555    .     16_565  yes
S1      S1      S1        90.00(2)    4_555    .     16_564  yes
S1      S1      S1        57.35(1)    4_555    .     19_556  yes
S1      S1      S1       153.67(2)    4_555    .     19_456  yes
S1      S1      Fe1       85.79(2)    4_555    .      4_565  yes
S1      S1      Fe1      107.43(2)    4_555    .      7_556  yes
S1      S1      Fe1       40.10(1)    4_555    .     10_655  yes
S1      S1      S1        65.30(2)    4_455    .      7_555  yes
S1      S1      S1        65.30(2)    4_455    .      7_545  yes
S1      S1      S1       114.70(2)    4_455    .     22_555  yes
S1      S1      S1        65.30(2)    4_455    .     22_554  yes
S1      S1      S1        97.00(2)    4_455    .     10_655  yes
S1      S1      S1        97.00(2)    4_455    .     10_645  yes
S1      S1      S1        90.00(2)    4_455    .     16_565  yes
S1      S1      S1        39.25(1)    4_455    .     16_564  yes
S1      S1      S1       153.67(2)    4_455    .     19_556  yes
S1      S1      S1        57.35(1)    4_455    .     19_456  yes
S1      S1      Fe1      104.19(2)    4_455    .      4_565  yes
S1      S1      Fe1      128.18(2)    4_455    .      7_556  yes
S1      S1      Fe1      159.51(2)    4_455    .     10_655  yes
S1      S1      S1       123.32(2)    7_555    .      7_545  yes
S1      S1      S1       114.70(2)    7_555    .     22_555  yes
S1      S1      S1       114.70(2)    7_555    .     22_554  yes
S1      S1      S1        57.35(1)    7_555    .     10_655  yes
S1      S1      S1       153.67(2)    7_555    .     10_645  yes
S1      S1      S1        57.35(1)    7_555    .     16_565  yes
S1      S1      S1        57.35(1)    7_555    .     16_564  yes
S1      S1      S1       140.75(2)    7_555    .     19_556  yes
S1      S1      S1        90.00(2)    7_555    .     19_456  yes
S1      S1      Fe1       40.10(1)    7_555    .      4_565  yes
S1      S1      Fe1       85.79(2)    7_555    .      7_556  yes
S1      S1      Fe1      107.43(2)    7_555    .     10_655  yes
S1      S1      S1        65.30(2)    7_545    .     22_555  yes
S1      S1      S1        65.30(2)    7_545    .     22_554  yes
S1      S1      S1       153.67(2)    7_545    .     10_655  yes
S1      S1      S1        57.35(1)    7_545    .     10_645  yes
S1      S1      S1        97.00(2)    7_545    .     16_565  yes
S1      S1      S1        97.00(2)    7_545    .     16_564  yes
S1      S1      S1        90.00(2)    7_545    .     19_556  yes
S1      S1      S1        39.25(1)    7_545    .     19_456  yes
S1      S1      Fe1      159.51(2)    7_545    .      4_565  yes
S1      S1      Fe1      104.19(2)    7_545    .      7_556  yes
S1      S1      Fe1      128.18(2)    7_545    .     10_655  yes
S1      S1      S1       123.32(2)   22_555    .     22_554  yes
S1      S1      S1       140.75(2)   22_555    .     10_655  yes
S1      S1      S1        90.00(2)   22_555    .     10_645  yes
S1      S1      S1        57.35(1)   22_555    .     16_565  yes
S1      S1      S1       153.67(2)   22_555    .     16_564  yes
S1      S1      S1        57.35(1)   22_555    .     19_556  yes
S1      S1      S1        57.35(1)   22_555    .     19_456  yes
S1      S1      Fe1      107.43(2)   22_555    .      4_565  yes
S1      S1      Fe1       40.10(1)   22_555    .      7_556  yes
S1      S1      Fe1       85.79(2)   22_555    .     10_655  yes
S1      S1      S1        90.00(2)   22_554    .     10_655  yes
S1      S1      S1        39.25(1)   22_554    .     10_645  yes
S1      S1      S1       153.67(2)   22_554    .     16_565  yes
S1      S1      S1        57.35(1)   22_554    .     16_564  yes
S1      S1      S1        97.00(2)   22_554    .     19_556  yes
S1      S1      S1        97.00(2)   22_554    .     19_456  yes
S1      S1      Fe1      128.18(2)   22_554    .      4_565  yes
S1      S1      Fe1      159.51(2)   22_554    .      7_556  yes
S1      S1      Fe1      104.19(2)   22_554    .     10_655  yes
S1      S1      S1       109.30(2)   10_655    .     10_645  yes
S1      S1      S1       102.57(2)   10_655    .     16_565  yes
S1      S1      S1        60.00(1)   10_655    .     16_564  yes
S1      S1      S1       102.57(2)   10_655    .     19_556  yes
S1      S1      S1       146.16(2)   10_655    .     19_456  yes
S1      S1      Fe1       39.02(1)   10_655    .      4_565  yes
S1      S1      Fe1      102.10(2)   10_655    .      7_556  yes
S1      S1      Fe1       64.45(1)   10_655    .     10_655  yes
S1      S1      S1       146.16(2)   10_645    .     16_565  yes
S1      S1      S1        96.49(2)   10_645    .     16_564  yes
S1      S1      S1        60.00(1)   10_645    .     19_556  yes
S1      S1      S1        96.49(2)   10_645    .     19_456  yes
S1      S1      Fe1      143.14(2)   10_645    .      4_565  yes
S1      S1      Fe1      120.32(2)   10_645    .      7_556  yes
S1      S1      Fe1       82.18(1)   10_645    .     10_655  yes
S1      S1      S1       109.30(2)   16_565    .     16_564  yes
S1      S1      S1       102.57(2)   16_565    .     19_556  yes
S1      S1      S1        60.00(1)   16_565    .     19_456  yes
S1      S1      Fe1       64.45(1)   16_565    .      4_565  yes
S1      S1      Fe1       39.02(1)   16_565    .      7_556  yes
S1      S1      Fe1      102.10(2)   16_565    .     10_655  yes
S1      S1      S1       146.16(2)   16_564    .     19_556  yes
S1      S1      S1        96.49(2)   16_564    .     19_456  yes
S1      S1      Fe1       82.18(1)   16_564    .      4_565  yes
S1      S1      Fe1      143.14(2)   16_564    .      7_556  yes
S1      S1      Fe1      120.32(2)   16_564    .     10_655  yes
S1      S1      S1       109.30(2)   19_556    .     19_456  yes
S1      S1      Fe1      102.10(2)   19_556    .      4_565  yes
S1      S1      Fe1       64.45(1)   19_556    .      7_556  yes
S1      S1      Fe1       39.02(1)   19_556    .     10_655  yes
S1      S1      Fe1      120.32(2)   19_456    .      4_565  yes
S1      S1      Fe1       82.18(1)   19_456    .      7_556  yes
S1      S1      Fe1      143.14(2)   19_456    .     10_655  yes
Fe1     S1      Fe1       67.50(1)    4_565    .      7_556  yes
Fe1     S1      Fe1       67.50(1)    4_565    .     10_655  yes
Fe1     S1      Fe1       67.50(1)    7_556    .     10_655  yes
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{dfd7f556-eef7-429a-9241-1d06e65ba28b}' y y y


_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{dfd7f556-eef7-429a-9241-1d06e65ba28b}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EX



_publcif_funding_html
;
;
