 
data_C133_90GPa_hiT_map26_Fe12S7_rrp
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Fe12 S7' 
_chemical_formula_weight          894.62

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'S'  'S'   0.0826   0.0763
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.2886   0.5448
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            174
_space_group_name_H-M_alt         'P -6'
_space_group_name_Hall            'P -6'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x, y, -z'
 '-y, x-y, -z'
 '-x+y, -x, -z'
 
_cell_length_a                    7.7943(16)
_cell_length_b                    7.7943(16)
_cell_length_c                    3.1234(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      164.33(8)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used   186
_cell_measurement_theta_min     2.7180
_cell_measurement_theta_max     14.5780
 
_exptl_crystal_description        irregular
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     9.040          
_exptl_crystal_F_000              424
_exptl_transmission_factor_min    0.533
_exptl_transmission_factor_max    2.576
_exptl_crystal_size_max           0.010
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     2.34
_shelx_estimated_absorpt_T_min    0.31833
_shelx_estimated_absorpt_T_max    1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.29521
_diffrn_ambient_pressure          84000000
_diffrn_radiation_type            synchrotron
_diffrn_source                    synchrotron
_diffrn_measurement_device_type   '13IDD @ APS'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             386
_diffrn_reflns_av_unetI/netI      0.0142
_diffrn_reflns_av_R_equivalents   0.0141
_diffrn_reflns_limit_h_min        -3
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -5
_diffrn_reflns_limit_l_max        5
_diffrn_reflns_theta_min          2.507
_diffrn_reflns_theta_max          14.940
_diffrn_reflns_theta_full         10.202
_diffrn_measured_fraction_theta_max   0.473
_diffrn_measured_fraction_theta_full  0.773
_diffrn_reflns_Laue_measured_fraction_max    0.473
_diffrn_reflns_Laue_measured_fraction_full   0.773
_diffrn_reflns_point_group_measured_fraction_max   0.371
_diffrn_reflns_point_group_measured_fraction_full  0.664
_reflns_number_total              263
_reflns_number_gt                 226
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.556
_reflns_Friedel_fraction_max      0.267
_reflns_Friedel_fraction_full     0.552
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1071P)²+0.0891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 74 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.7(2)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          263
_refine_ls_number_parameters      32
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0547
_refine_ls_R_factor_gt            0.0483
_refine_ls_wR_factor_ref          0.1475
_refine_ls_wR_factor_gt           0.1410
_refine_ls_goodness_of_fit_ref    1.157
_refine_ls_restrained_S_all       1.157
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
Fe0 Fe 0.0151(6) 0.2549(6) 0.0000 0.0159(8) Uani 1 2 d S T P . .
Fe1 Fe 0.1335(6) 0.6233(5) 0.0000 0.0112(9) Uani 1 2 d S T P . .
Fe2 Fe 0.2324(6) 0.2178(7) 0.5000 0.0185(8) Uani 1 2 d S T P . .
Fe3 Fe 0.5170(5) 0.1334(5) 0.5000 0.0106(9) Uani 1 2 d S T P . .
S4 S 0.1638(8) 0.4476(10) 0.5000 0.0109(11) Uiso 1 2 d S . P . .
S5 S 0.4461(10) 0.2811(10) 0.0000 0.0128(13) Uiso 1 2 d S . P . .
S6 S 0.0000 0.0000 0.0000 0.020(2) Uiso 1 6 d S . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Fe0 S6 1.930(4) . ?
Fe0 S5 2.050(7) 2 ?
Fe0 S4 2.073(4) . ?
Fe0 S4 2.073(4) 1_554 ?
Fe0 Fe2 2.417(5) 2_554 ?
Fe0 Fe2 2.417(5) 2 ?
Fe0 Fe2 2.425(5) 1_554 ?
Fe0 Fe2 2.425(5) . ?
Fe0 Fe3 2.439(4) 2_554 ?
Fe0 Fe3 2.439(4) 2 ?
Fe0 Fe1 2.509(5) 2_665 ?
Fe0 Fe1 2.539(5) . ?
Fe1 S5 2.109(6) 3_565 ?
Fe1 S4 2.150(4) 3_565 ?
Fe1 S4 2.150(4) 3_564 ?
Fe1 S4 2.166(5) 1_554 ?
Fe1 S4 2.166(5) . ?
Fe1 Fe1 2.458(7) 2_665 ?
Fe1 Fe1 2.458(7) 3_565 ?
Fe1 Fe0 2.509(5) 3_565 ?
Fe1 Fe2 2.517(4) 3_565 ?
Fe1 Fe2 2.517(4) 3_564 ?
Fe1 Fe3 2.524(3) 2_554 ?
Fe1 Fe3 2.524(3) 2 ?
Fe2 S4 2.110(6) . ?
Fe2 S5 2.153(5) 1_556 ?
Fe2 S5 2.153(5) . ?
Fe2 S6 2.351(3) . ?
Fe2 S6 2.351(3) 1_556 ?
Fe2 Fe0 2.417(5) 3 ?
Fe2 Fe0 2.417(5) 3_556 ?
Fe2 Fe0 2.425(5) 1_556 ?
Fe2 Fe1 2.517(4) 2_666 ?
Fe2 Fe1 2.517(4) 2_665 ?
Fe2 Fe3 2.610(6) . ?
Fe3 S4 2.112(6) 3 ?
Fe3 S5 2.142(5) 2_656 ?
Fe3 S5 2.142(5) 2_655 ?
Fe3 S5 2.169(5) 1_556 ?
Fe3 S5 2.169(5) . ?
Fe3 Fe3 2.432(6) 2_655 ?
Fe3 Fe3 2.432(6) 3_665 ?
Fe3 Fe0 2.439(4) 3 ?
Fe3 Fe0 2.439(4) 3_556 ?
Fe3 Fe1 2.524(3) 3 ?
Fe3 Fe1 2.524(3) 3_556 ?
S4 Fe0 2.073(4) 1_556 ?
S4 Fe3 2.112(6) 2 ?
S4 Fe1 2.149(4) 2_666 ?
S4 Fe1 2.149(4) 2_665 ?
S4 Fe1 2.166(5) 1_556 ?
S5 Fe0 2.050(7) 3 ?
S5 Fe1 2.109(6) 2_665 ?
S5 Fe3 2.142(5) 3_665 ?
S5 Fe3 2.142(5) 3_664 ?
S5 Fe2 2.153(5) 1_554 ?
S5 Fe3 2.169(5) 1_554 ?
S6 Fe0 1.930(4) 2 ?
S6 Fe0 1.930(4) 3 ?
S6 Fe2 2.351(3) 3_554 ?
S6 Fe2 2.351(3) 2_554 ?
S6 Fe2 2.351(3) 1_554 ?
S6 Fe2 2.351(3) 3 ?
S6 Fe2 2.351(3) 2 ?
 
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_3
 _geom_angle_publ_flag
S6 Fe0 S5 99.8(3) . 2 ?
S6 Fe0 S4 118.0(2) . . ?
S5 Fe0 S4 111.9(2) 2 . ?
S6 Fe0 S4 118.0(2) . 1_554 ?
S5 Fe0 S4 111.9(2) 2 1_554 ?
S4 Fe0 S4 97.7(3) . 1_554 ?
S6 Fe0 Fe2 64.34(15) . 2_554 ?
S5 Fe0 Fe2 56.93(19) 2 2_554 ?
S4 Fe0 Fe2 168.4(3) . 2_554 ?
S4 Fe0 Fe2 90.35(15) 1_554 2_554 ?
S6 Fe0 Fe2 64.34(15) . 2 ?
S5 Fe0 Fe2 56.93(19) 2 2 ?
S4 Fe0 Fe2 90.35(15) . 2 ?
S4 Fe0 Fe2 168.4(3) 1_554 2 ?
Fe2 Fe0 Fe2 80.5(2) 2_554 2 ?
S6 Fe0 Fe2 64.16(16) . 1_554 ?
S5 Fe0 Fe2 133.92(18) 2 1_554 ?
S4 Fe0 Fe2 113.6(3) . 1_554 ?
S4 Fe0 Fe2 55.27(19) 1_554 1_554 ?
Fe2 Fe0 Fe2 77.9(2) 2_554 1_554 ?
Fe2 Fe0 Fe2 128.5(2) 2 1_554 ?
S6 Fe0 Fe2 64.16(16) . . ?
S5 Fe0 Fe2 133.92(18) 2 . ?
S4 Fe0 Fe2 55.27(19) . . ?
S4 Fe0 Fe2 113.6(3) 1_554 . ?
Fe2 Fe0 Fe2 128.5(2) 2_554 . ?
Fe2 Fe0 Fe2 77.9(2) 2 . ?
Fe2 Fe0 Fe2 80.2(2) 1_554 . ?
S6 Fe0 Fe3 128.78(13) . 2_554 ?
S5 Fe0 Fe3 57.01(17) 2 2_554 ?
S4 Fe0 Fe3 113.1(2) . 2_554 ?
S4 Fe0 Fe3 55.11(18) 1_554 2_554 ?
Fe2 Fe0 Fe3 65.04(13) 2_554 2_554 ?
Fe2 Fe0 Fe3 113.9(2) 2 2_554 ?
Fe2 Fe0 Fe3 98.05(9) 1_554 2_554 ?
Fe2 Fe0 Fe3 164.8(2) . 2_554 ?
S6 Fe0 Fe3 128.78(13) . 2 ?
S5 Fe0 Fe3 57.01(17) 2 2 ?
S4 Fe0 Fe3 55.11(18) . 2 ?
S4 Fe0 Fe3 113.1(2) 1_554 2 ?
Fe2 Fe0 Fe3 113.9(2) 2_554 2 ?
Fe2 Fe0 Fe3 65.04(13) 2 2 ?
Fe2 Fe0 Fe3 164.8(2) 1_554 2 ?
Fe2 Fe0 Fe3 98.05(9) . 2 ?
Fe3 Fe0 Fe3 79.64(17) 2_554 2 ?
S6 Fe0 Fe1 106.40(19) . 2_665 ?
S5 Fe0 Fe1 153.8(3) 2 2_665 ?
S4 Fe0 Fe1 54.95(15) . 2_665 ?
S4 Fe0 Fe1 54.95(15) 1_554 2_665 ?
Fe2 Fe0 Fe1 136.48(14) 2_554 2_665 ?
Fe2 Fe0 Fe1 136.48(14) 2 2_665 ?
Fe2 Fe0 Fe1 61.31(15) 1_554 2_665 ?
Fe2 Fe0 Fe1 61.31(15) . 2_665 ?
Fe3 Fe0 Fe1 104.45(14) 2_554 2_665 ?
Fe3 Fe0 Fe1 104.45(14) 2 2_665 ?
S6 Fe0 Fe1 164.7(2) . . ?
S5 Fe0 Fe1 95.6(3) 2 . ?
S4 Fe0 Fe1 54.91(17) . . ?
S4 Fe0 Fe1 54.91(17) 1_554 . ?
Fe2 Fe0 Fe1 125.72(15) 2_554 . ?
Fe2 Fe0 Fe1 125.72(15) 2 . ?
Fe2 Fe0 Fe1 104.72(16) 1_554 . ?
Fe2 Fe0 Fe1 104.72(16) . . ?
Fe3 Fe0 Fe1 60.89(12) 2_554 . ?
Fe3 Fe0 Fe1 60.89(12) 2 . ?
Fe1 Fe0 Fe1 58.26(18) 2_665 . ?
S5 Fe1 S4 107.67(17) 3_565 3_565 ?
S5 Fe1 S4 107.67(17) 3_565 3_564 ?
S4 Fe1 S4 93.2(2) 3_565 3_564 ?
S5 Fe1 S4 107.0(2) 3_565 1_554 ?
S4 Fe1 S4 145.3(3) 3_565 1_554 ?
S4 Fe1 S4 77.0(3) 3_564 1_554 ?
S5 Fe1 S4 107.0(2) 3_565 . ?
S4 Fe1 S4 77.0(3) 3_565 . ?
S4 Fe1 S4 145.3(3) 3_564 . ?
S4 Fe1 S4 92.3(3) 1_554 . ?
S5 Fe1 Fe1 149.1(3) 3_565 2_665 ?
S4 Fe1 Fe1 93.2(2) 3_565 2_665 ?
S4 Fe1 Fe1 93.2(2) 3_564 2_665 ?
S4 Fe1 Fe1 54.96(17) 1_554 2_665 ?
S4 Fe1 Fe1 54.96(17) . 2_665 ?
S5 Fe1 Fe1 150.9(3) 3_565 3_565 ?
S4 Fe1 Fe1 55.61(18) 3_565 3_565 ?
S4 Fe1 Fe1 55.61(18) 3_564 3_565 ?
S4 Fe1 Fe1 92.82(17) 1_554 3_565 ?
S4 Fe1 Fe1 92.82(17) . 3_565 ?
Fe1 Fe1 Fe1 60.0 2_665 3_565 ?
S5 Fe1 Fe0 89.4(2) 3_565 3_565 ?
S4 Fe1 Fe0 52.16(14) 3_565 3_565 ?
S4 Fe1 Fe0 52.16(14) 3_564 3_565 ?
S4 Fe1 Fe0 129.12(16) 1_554 3_565 ?
S4 Fe1 Fe0 129.12(16) . 3_565 ?
Fe1 Fe1 Fe0 121.48(17) 2_665 3_565 ?
Fe1 Fe1 Fe0 61.48(17) 3_565 3_565 ?
S5 Fe1 Fe2 54.62(12) 3_565 3_565 ?
S4 Fe1 Fe2 53.05(17) 3_565 3_565 ?
S4 Fe1 Fe2 107.5(2) 3_564 3_565 ?
S4 Fe1 Fe2 161.6(2) 1_554 3_565 ?
S4 Fe1 Fe2 93.13(15) . 3_565 ?
Fe1 Fe1 Fe2 140.22(9) 2_665 3_565 ?
Fe1 Fe1 Fe2 104.4(2) 3_565 3_565 ?
Fe0 Fe1 Fe2 57.70(13) 3_565 3_565 ?
S5 Fe1 Fe2 54.62(12) 3_565 3_564 ?
S4 Fe1 Fe2 107.5(2) 3_565 3_564 ?
S4 Fe1 Fe2 53.05(17) 3_564 3_564 ?
S4 Fe1 Fe2 93.13(15) 1_554 3_564 ?
S4 Fe1 Fe2 161.6(2) . 3_564 ?
Fe1 Fe1 Fe2 140.22(9) 2_665 3_564 ?
Fe1 Fe1 Fe2 104.4(2) 3_565 3_564 ?
Fe0 Fe1 Fe2 57.70(13) 3_565 3_564 ?
Fe2 Fe1 Fe2 76.70(14) 3_565 3_564 ?
S5 Fe1 Fe3 54.18(15) 3_565 2_554 ?
S4 Fe1 Fe3 161.9(2) 3_565 2_554 ?
S4 Fe1 Fe3 92.93(12) 3_564 2_554 ?
S4 Fe1 Fe3 52.86(17) 1_554 2_554 ?
S4 Fe1 Fe3 106.8(2) . 2_554 ?
Fe1 Fe1 Fe3 103.46(17) 2_665 2_554 ?
Fe1 Fe1 Fe3 140.01(7) 3_565 2_554 ?
Fe0 Fe1 Fe3 121.23(13) 3_565 2_554 ?
Fe2 Fe1 Fe3 108.80(16) 3_565 2_554 ?
Fe2 Fe1 Fe3 63.54(12) 3_564 2_554 ?
S5 Fe1 Fe3 54.18(15) 3_565 2 ?
S4 Fe1 Fe3 92.93(12) 3_565 2 ?
S4 Fe1 Fe3 161.9(2) 3_564 2 ?
S4 Fe1 Fe3 106.8(2) 1_554 2 ?
S4 Fe1 Fe3 52.86(17) . 2 ?
Fe1 Fe1 Fe3 103.46(17) 2_665 2 ?
Fe1 Fe1 Fe3 140.01(7) 3_565 2 ?
Fe0 Fe1 Fe3 121.23(14) 3_565 2 ?
Fe2 Fe1 Fe3 63.54(12) 3_565 2 ?
Fe2 Fe1 Fe3 108.80(16) 3_564 2 ?
Fe3 Fe1 Fe3 76.45(12) 2_554 2 ?
S4 Fe2 S5 107.5(2) . 1_556 ?
S4 Fe2 S5 107.5(2) . . ?
S5 Fe2 S5 93.0(3) 1_556 . ?
S4 Fe2 S6 100.50(18) . . ?
S5 Fe2 S6 151.1(3) 1_556 . ?
S5 Fe2 S6 84.96(17) . . ?
S4 Fe2 S6 100.50(18) . 1_556 ?
S5 Fe2 S6 84.96(17) 1_556 1_556 ?
S5 Fe2 S6 151.1(3) . 1_556 ?
S6 Fe2 S6 83.26(15) . 1_556 ?
S4 Fe2 Fe0 138.49(12) . 3 ?
S5 Fe2 Fe0 109.54(19) 1_556 3 ?
S5 Fe2 Fe0 52.92(19) . 3 ?
S6 Fe2 Fe0 47.74(12) . 3 ?
S6 Fe2 Fe0 100.7(2) 1_556 3 ?
S4 Fe2 Fe0 138.49(12) . 3_556 ?
S5 Fe2 Fe0 52.92(18) 1_556 3_556 ?
S5 Fe2 Fe0 109.54(19) . 3_556 ?
S6 Fe2 Fe0 100.7(2) . 3_556 ?
S6 Fe2 Fe0 47.74(12) 1_556 3_556 ?
Fe0 Fe2 Fe0 80.5(2) 3 3_556 ?
S4 Fe2 Fe0 53.87(14) . . ?
S5 Fe2 Fe0 161.2(3) 1_556 . ?
S5 Fe2 Fe0 90.70(14) . . ?
S6 Fe2 Fe0 47.65(11) . . ?
S6 Fe2 Fe0 100.48(19) 1_556 . ?
Fe0 Fe2 Fe0 87.35(17) 3 . ?
Fe0 Fe2 Fe0 141.8(2) 3_556 . ?
S4 Fe2 Fe0 53.87(14) . 1_556 ?
S5 Fe2 Fe0 90.70(14) 1_556 1_556 ?
S5 Fe2 Fe0 161.2(3) . 1_556 ?
S6 Fe2 Fe0 100.48(19) . 1_556 ?
S6 Fe2 Fe0 47.65(11) 1_556 1_556 ?
Fe0 Fe2 Fe0 141.8(2) 3 1_556 ?
Fe0 Fe2 Fe0 87.35(17) 3_556 1_556 ?
Fe0 Fe2 Fe0 80.2(2) . 1_556 ?
S4 Fe2 Fe1 54.51(14) . 2_666 ?
S5 Fe2 Fe1 53.01(16) 1_556 2_666 ?
S5 Fe2 Fe1 107.4(2) . 2_666 ?
S6 Fe2 Fe1 154.2(2) . 2_666 ?
S6 Fe2 Fe1 94.35(8) 1_556 2_666 ?
Fe0 Fe2 Fe1 156.0(2) 3 2_666 ?
Fe0 Fe2 Fe1 96.40(10) 3_556 2_666 ?
Fe0 Fe2 Fe1 108.3(2) . 2_666 ?
Fe0 Fe2 Fe1 61.00(13) 1_556 2_666 ?
S4 Fe2 Fe1 54.51(14) . 2_665 ?
S5 Fe2 Fe1 107.4(2) 1_556 2_665 ?
S5 Fe2 Fe1 53.01(16) . 2_665 ?
S6 Fe2 Fe1 94.35(8) . 2_665 ?
S6 Fe2 Fe1 154.2(2) 1_556 2_665 ?
Fe0 Fe2 Fe1 96.40(10) 3 2_665 ?
Fe0 Fe2 Fe1 156.0(2) 3_556 2_665 ?
Fe0 Fe2 Fe1 61.00(13) . 2_665 ?
Fe0 Fe2 Fe1 108.3(2) 1_556 2_665 ?
Fe1 Fe2 Fe1 76.70(14) 2_666 2_665 ?
S4 Fe2 Fe3 145.3(3) . . ?
S5 Fe2 Fe3 53.13(13) 1_556 . ?
S5 Fe2 Fe3 53.13(13) . . ?
S6 Fe2 Fe3 105.25(15) . . ?
S6 Fe2 Fe3 105.25(15) 1_556 . ?
Fe0 Fe2 Fe3 57.88(14) 3 . ?
Fe0 Fe2 Fe3 57.88(14) 3_556 . ?
Fe0 Fe2 Fe3 139.67(10) . . ?
Fe0 Fe2 Fe3 139.67(10) 1_556 . ?
Fe1 Fe2 Fe3 100.19(16) 2_666 . ?
Fe1 Fe2 Fe3 100.19(16) 2_665 . ?
S4 Fe3 S5 107.8(2) 3 2_656 ?
S4 Fe3 S5 107.8(2) 3 2_655 ?
S5 Fe3 S5 93.6(3) 2_656 2_655 ?
S4 Fe3 S5 105.9(2) 3 1_556 ?
S5 Fe3 S5 77.4(3) 2_656 1_556 ?
S5 Fe3 S5 146.2(3) 2_655 1_556 ?
S4 Fe3 S5 105.9(2) 3 . ?
S5 Fe3 S5 146.2(3) 2_656 . ?
S5 Fe3 S5 77.4(3) 2_655 . ?
S5 Fe3 S5 92.1(3) 1_556 . ?
S4 Fe3 Fe3 152.2(3) 3 2_655 ?
S5 Fe3 Fe3 56.19(15) 2_656 2_655 ?
S5 Fe3 Fe3 56.19(15) 2_655 2_655 ?
S5 Fe3 Fe3 93.2(2) 1_556 2_655 ?
S5 Fe3 Fe3 93.2(2) . 2_655 ?
S4 Fe3 Fe3 147.8(3) 3 3_665 ?
S5 Fe3 Fe3 93.84(18) 2_656 3_665 ?
S5 Fe3 Fe3 93.84(18) 2_655 3_665 ?
S5 Fe3 Fe3 55.14(18) 1_556 3_665 ?
S5 Fe3 Fe3 55.14(18) . 3_665 ?
Fe3 Fe3 Fe3 60.0 2_655 3_665 ?
S4 Fe3 Fe0 53.63(13) 3 3 ?
S5 Fe3 Fe0 161.3(2) 2_656 3 ?
S5 Fe3 Fe0 90.77(15) 2_655 3 ?
S5 Fe3 Fe0 108.2(2) 1_556 3 ?
S5 Fe3 Fe0 52.4(2) . 3 ?
Fe3 Fe3 Fe0 138.78(9) 2_655 3 ?
Fe3 Fe3 Fe0 103.99(18) 3_665 3 ?
S4 Fe3 Fe0 53.63(13) 3 3_556 ?
S5 Fe3 Fe0 90.77(15) 2_656 3_556 ?
S5 Fe3 Fe0 161.3(2) 2_655 3_556 ?
S5 Fe3 Fe0 52.4(2) 1_556 3_556 ?
S5 Fe3 Fe0 108.2(2) . 3_556 ?
Fe3 Fe3 Fe0 138.78(9) 2_655 3_556 ?
Fe3 Fe3 Fe0 103.99(18) 3_665 3_556 ?
Fe0 Fe3 Fe0 79.64(17) 3 3_556 ?
S4 Fe3 Fe1 54.85(15) 3 3 ?
S5 Fe3 Fe1 107.5(2) 2_656 3 ?
S5 Fe3 Fe1 52.99(17) 2_655 3 ?
S5 Fe3 Fe1 160.7(3) 1_556 3 ?
S5 Fe3 Fe1 93.04(15) . 3 ?
Fe3 Fe3 Fe1 105.06(18) 2_655 3 ?
Fe3 Fe3 Fe1 140.53(7) 3_665 3 ?
Fe0 Fe3 Fe1 61.53(13) 3 3 ?
Fe0 Fe3 Fe1 108.41(16) 3_556 3 ?
S4 Fe3 Fe1 54.85(15) 3 3_556 ?
S5 Fe3 Fe1 52.99(17) 2_656 3_556 ?
S5 Fe3 Fe1 107.5(2) 2_655 3_556 ?
S5 Fe3 Fe1 93.04(15) 1_556 3_556 ?
S5 Fe3 Fe1 160.7(3) . 3_556 ?
Fe3 Fe3 Fe1 105.06(18) 2_655 3_556 ?
Fe3 Fe3 Fe1 140.53(7) 3_665 3_556 ?
Fe0 Fe3 Fe1 108.41(16) 3 3_556 ?
Fe0 Fe3 Fe1 61.53(13) 3_556 3_556 ?
Fe1 Fe3 Fe1 76.45(12) 3 3_556 ?
S4 Fe3 Fe2 84.4(2) 3 . ?
S5 Fe3 Fe2 129.72(15) 2_656 . ?
S5 Fe3 Fe2 129.72(15) 2_655 . ?
S5 Fe3 Fe2 52.57(18) 1_556 . ?
S5 Fe3 Fe2 52.57(18) . . ?
Fe3 Fe3 Fe2 123.40(18) 2_655 . ?
Fe3 Fe3 Fe2 63.40(18) 3_665 . ?
Fe0 Fe3 Fe2 57.08(13) 3 . ?
Fe0 Fe3 Fe2 57.08(13) 3_556 . ?
Fe1 Fe3 Fe2 118.42(14) 3 . ?
Fe1 Fe3 Fe2 118.42(14) 3_556 . ?
Fe0 S4 Fe0 97.7(3) . 1_556 ?
Fe0 S4 Fe2 70.9(2) . . ?
Fe0 S4 Fe2 70.9(2) 1_556 . ?
Fe0 S4 Fe3 71.3(2) . 2 ?
Fe0 S4 Fe3 71.3(2) 1_556 2 ?
Fe2 S4 Fe3 120.9(3) . 2 ?
Fe0 S4 Fe1 143.2(4) . 2_666 ?
Fe0 S4 Fe1 72.89(15) 1_556 2_666 ?
Fe2 S4 Fe1 72.44(19) . 2_666 ?
Fe3 S4 Fe1 133.21(12) 2 2_666 ?
Fe0 S4 Fe1 72.89(15) . 2_665 ?
Fe0 S4 Fe1 143.2(4) 1_556 2_665 ?
Fe2 S4 Fe1 72.44(19) . 2_665 ?
Fe3 S4 Fe1 133.21(12) 2 2_665 ?
Fe1 S4 Fe1 93.2(2) 2_666 2_665 ?
Fe0 S4 Fe1 143.4(3) . 1_556 ?
Fe0 S4 Fe1 73.55(13) 1_556 1_556 ?
Fe2 S4 Fe1 133.68(14) . 1_556 ?
Fe3 S4 Fe1 72.3(2) 2 1_556 ?
Fe1 S4 Fe1 69.43(19) 2_666 1_556 ?
Fe1 S4 Fe1 134.1(3) 2_665 1_556 ?
Fe0 S4 Fe1 73.55(13) . . ?
Fe0 S4 Fe1 143.4(3) 1_556 . ?
Fe2 S4 Fe1 133.68(14) . . ?
Fe3 S4 Fe1 72.3(2) 2 . ?
Fe1 S4 Fe1 134.1(3) 2_666 . ?
Fe1 S4 Fe1 69.43(19) 2_665 . ?
Fe1 S4 Fe1 92.3(3) 1_556 . ?
Fe0 S5 Fe1 124.4(4) 3 2_665 ?
Fe0 S5 Fe3 132.56(13) 3 3_665 ?
Fe1 S5 Fe3 72.83(19) 2_665 3_665 ?
Fe0 S5 Fe3 132.56(13) 3 3_664 ?
Fe1 S5 Fe3 72.83(19) 2_665 3_664 ?
Fe3 S5 Fe3 93.6(3) 3_665 3_664 ?
Fe0 S5 Fe2 70.2(3) 3 . ?
Fe1 S5 Fe2 72.38(16) 2_665 . ?
Fe3 S5 Fe2 76.32(13) 3_665 . ?
Fe3 S5 Fe2 145.2(3) 3_664 . ?
Fe0 S5 Fe2 70.2(3) 3 1_554 ?
Fe1 S5 Fe2 72.38(16) 2_665 1_554 ?
Fe3 S5 Fe2 145.2(3) 3_665 1_554 ?
Fe3 S5 Fe2 76.32(13) 3_664 1_554 ?
Fe2 S5 Fe2 93.0(3) . 1_554 ?
Fe0 S5 Fe3 70.6(2) 3 . ?
Fe1 S5 Fe3 133.68(13) 2_665 . ?
Fe3 S5 Fe3 68.67(18) 3_665 . ?
Fe3 S5 Fe3 133.3(3) 3_664 . ?
Fe2 S5 Fe3 74.31(18) . . ?
Fe2 S5 Fe3 140.7(4) 1_554 . ?
Fe0 S5 Fe3 70.6(2) 3 1_554 ?
Fe1 S5 Fe3 133.68(13) 2_665 1_554 ?
Fe3 S5 Fe3 133.3(3) 3_665 1_554 ?
Fe3 S5 Fe3 68.67(18) 3_664 1_554 ?
Fe2 S5 Fe3 140.7(4) . 1_554 ?
Fe2 S5 Fe3 74.31(18) 1_554 1_554 ?
Fe3 S5 Fe3 92.1(3) . 1_554 ?
Fe0 S6 Fe0 120.0 2 3 ?
Fe0 S6 Fe0 120.0 2 . ?
Fe0 S6 Fe0 120.0 3 . ?
Fe0 S6 Fe2 67.92(15) 2 3_554 ?
Fe0 S6 Fe2 68.19(16) 3 3_554 ?
Fe0 S6 Fe2 138.37(7) . 3_554 ?
Fe0 S6 Fe2 68.19(16) 2 2_554 ?
Fe0 S6 Fe2 138.37(7) 3 2_554 ?
Fe0 S6 Fe2 67.92(15) . 2_554 ?
Fe2 S6 Fe2 80.68(11) 3_554 2_554 ?
Fe0 S6 Fe2 138.37(7) 2 1_554 ?
Fe0 S6 Fe2 67.92(15) 3 1_554 ?
Fe0 S6 Fe2 68.19(16) . 1_554 ?
Fe2 S6 Fe2 80.68(11) 3_554 1_554 ?
Fe2 S6 Fe2 80.68(11) 2_554 1_554 ?
Fe0 S6 Fe2 67.92(15) 2 3 ?
Fe0 S6 Fe2 68.19(16) 3 3 ?
Fe0 S6 Fe2 138.37(7) . 3 ?
Fe2 S6 Fe2 83.26(15) 3_554 3 ?
Fe2 S6 Fe2 136.11(5) 2_554 3 ?
Fe2 S6 Fe2 136.11(5) 1_554 3 ?
Fe0 S6 Fe2 68.19(16) 2 2 ?
Fe0 S6 Fe2 138.37(7) 3 2 ?
Fe0 S6 Fe2 67.92(15) . 2 ?
Fe2 S6 Fe2 136.11(5) 3_554 2 ?
Fe2 S6 Fe2 83.26(15) 2_554 2 ?
Fe2 S6 Fe2 136.11(5) 1_554 2 ?
Fe2 S6 Fe2 80.68(11) 3 2 ?
Fe0 S6 Fe2 138.37(7) 2 . ?
Fe0 S6 Fe2 67.92(15) 3 . ?
Fe0 S6 Fe2 68.19(16) . . ?
Fe2 S6 Fe2 136.11(5) 3_554 . ?
Fe2 S6 Fe2 136.11(5) 2_554 . ?
Fe2 S6 Fe2 83.26(15) 1_554 . ?
Fe2 S6 Fe2 80.68(11) 3 . ?
Fe2 S6 Fe2 80.68(11) 2 . ?
 
_refine_diff_density_max    2.598
_refine_diff_density_min   -1.703
_refine_diff_density_rms    0.473


# start Validation Reply Form
_vrf_PLAT029_C133_90GPa_hiT_map26_Fe12S7_rrp
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.773 Why?  
RESPONSE: The limited x-ray opening of the DAC and modest strain of the crystal
 are at the origin of the low resolution.
;
_vrf_PLAT973_C133_90GPa_hiT_map26_Fe12S7_rrp
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe2        2.31 eA-3 
RESPONSE: Microdifffraction data collected in the DAC are affected by well-known
 issues  measured structure factors, while these are not systematic, they
 typically result in less-than ideal refinements. 
;
_vrf_PLAT090_C133_90GPa_hiT_map26_Fe12S7_rrp
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.28 Note      
RESPONSE: The ratio was considered acceptable for this high pressure dataset.
; 
_vrf_PLAT911_C133_90GPa_hiT_map26_Fe12S7_rrp
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         25 Report
RESPONSE: Completeness of data is limited by shading of detector by diamond
 anvil cell.
;
_vrf_PLAT971_C133_90GPa_hiT_map26_Fe12S7_rrp
;
PROBLEM: Check Calcd Resid. Dens.  0.78A   From S6              2.70 eA-3  
RESPONSE: Microdifffraction data collected in the DAC are affected by well-known
 issues  measured structure factors, while these are not systematic, they
 typically result in less-than ideal refinements. 
;
# end Validation Reply Form
