0 GPa
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Fe2 O4 Si'
_chemical_formula_weight          203.79
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Si'  'Si'   0.0817   0.0704
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3463   0.8444
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            ?
_symmetry_space_group_name_H-M    ?
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y+1/4, -z+1/4'
 '-x+3/4, -y+1/4, z+1/2'
 '-x+3/4, y, -z+3/4'
 '-y, x+1/4, z+1/4'
 'y+3/4, x+1/4, -z+1/2'
 'y+3/4, -x, z+3/4'
 '-y, -x, -z'
 'y, z, x'
 '-y+3/4, -z+1/4, x+1/2'
 'y, -z+1/4, -x+1/4'
 '-y+3/4, z, -x+3/4'
 '-z, y+1/4, x+1/4'
 '-z, -y, -x'
 'z+3/4, -y, x+3/4'
 'z+3/4, y+1/4, -x+1/2'
 'z, x, y'
 '-z+1/4, x+1/2, -y+3/4'
 '-z+1/4, -x+1/4, y'
 'z, -x+3/4, -y+3/4'
 '-x, -z, -y'
 '-x, z+3/4, y+3/4'
 'x+1/4, -z+1/2, y+3/4'
 'x+3/4, z+1/4, -y+1/2'
 'x, y+1/2, z+1/2'
 'x, -y+3/4, -z+3/4'
 '-x+3/4, -y+3/4, z+1'
 '-x+3/4, y+1/2, -z+5/4'
 '-y, x+3/4, z+3/4'
 'y+3/4, x+3/4, -z+1'
 'y+3/4, -x+1/2, z+5/4'
 '-y, -x+1/2, -z+1/2'
 'y, z+1/2, x+1/2'
 '-y+3/4, -z+3/4, x+1'
 'y, -z+3/4, -x+3/4'
 '-y+3/4, z+1/2, -x+5/4'
 '-z, y+3/4, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'z+3/4, -y+1/2, x+5/4'
 'z+3/4, y+3/4, -x+1'
 'z, x+1/2, y+1/2'
 '-z+1/4, x+1, -y+5/4'
 '-z+1/4, -x+3/4, y+1/2'
 'z, -x+5/4, -y+5/4'
 '-x, -z+1/2, -y+1/2'
 '-x, z+5/4, y+5/4'
 'x+1/4, -z+1, y+5/4'
 'x+3/4, z+3/4, -y+1'
 'x+1/2, y, z+1/2'
 'x+1/2, -y+1/4, -z+3/4'
 '-x+5/4, -y+1/4, z+1'
 '-x+5/4, y, -z+5/4'
 '-y+1/2, x+1/4, z+3/4'
 'y+5/4, x+1/4, -z+1'
 'y+5/4, -x, z+5/4'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, z, x+1/2'
 '-y+5/4, -z+1/4, x+1'
 'y+1/2, -z+1/4, -x+3/4'
 '-y+5/4, z, -x+5/4'
 '-z+1/2, y+1/4, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'z+5/4, -y, x+5/4'
 'z+5/4, y+1/4, -x+1'
 'z+1/2, x, y+1/2'
 '-z+3/4, x+1/2, -y+5/4'
 '-z+3/4, -x+1/4, y+1/2'
 'z+1/2, -x+3/4, -y+5/4'
 '-x+1/2, -z, -y+1/2'
 '-x+1/2, z+3/4, y+5/4'
 'x+3/4, -z+1/2, y+5/4'
 'x+5/4, z+1/4, -y+1'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+3/4, -z+1/4'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+5/4, y+1/2, -z+3/4'
 '-y+1/2, x+3/4, z+1/4'
 'y+5/4, x+3/4, -z+1/2'
 'y+5/4, -x+1/2, z+3/4'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, z+1/2, x'
 '-y+5/4, -z+3/4, x+1/2'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+5/4, z+1/2, -x+3/4'
 '-z+1/2, y+3/4, x+1/4'
 '-z+1/2, -y+1/2, -x'
 'z+5/4, -y+1/2, x+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+1/2, x+1/2, y'
 '-z+3/4, x+1, -y+3/4'
 '-z+3/4, -x+3/4, y'
 'z+1/2, -x+5/4, -y+3/4'
 '-x+1/2, -z+1/2, -y'
 '-x+1/2, z+5/4, y+3/4'
 'x+3/4, -z+1, y+3/4'
 'x+5/4, z+3/4, -y+1/2'
 '-x, -y, -z'
 '-x, y-1/4, z-1/4'
 'x-3/4, y-1/4, -z-1/2'
 'x-3/4, -y, z-3/4'
 'y, -x-1/4, -z-1/4'
 '-y-3/4, -x-1/4, z-1/2'
 '-y-3/4, x, -z-3/4'
 'y, x, z'
 '-y, -z, -x'
 'y-3/4, z-1/4, -x-1/2'
 '-y, z-1/4, x-1/4'
 'y-3/4, -z, x-3/4'
 'z, -y-1/4, -x-1/4'
 'z, y, x'
 '-z-3/4, y, -x-3/4'
 '-z-3/4, -y-1/4, x-1/2'
 '-z, -x, -y'
 'z-1/4, -x-1/2, y-3/4'
 'z-1/4, x-1/4, -y'
 '-z, x-3/4, y-3/4'
 'x, z, y'
 'x, -z-3/4, -y-3/4'
 '-x-1/4, z-1/2, -y-3/4'
 '-x-3/4, -z-1/4, y-1/2'
 '-x, -y+1/2, -z+1/2'
 '-x, y+1/4, z+1/4'
 'x-3/4, y+1/4, -z'
 'x-3/4, -y+1/2, z-1/4'
 'y, -x+1/4, -z+1/4'
 '-y-3/4, -x+1/4, z'
 '-y-3/4, x+1/2, -z-1/4'
 'y, x+1/2, z+1/2'
 '-y, -z+1/2, -x+1/2'
 'y-3/4, z+1/4, -x'
 '-y, z+1/4, x+1/4'
 'y-3/4, -z+1/2, x-1/4'
 'z, -y+1/4, -x+1/4'
 'z, y+1/2, x+1/2'
 '-z-3/4, y+1/2, -x-1/4'
 '-z-3/4, -y+1/4, x'
 '-z, -x+1/2, -y+1/2'
 'z-1/4, -x, y-1/4'
 'z-1/4, x+1/4, -y+1/2'
 '-z, x-1/4, y-1/4'
 'x, z+1/2, y+1/2'
 'x, -z-1/4, -y-1/4'
 '-x-1/4, z, -y-1/4'
 '-x-3/4, -z+1/4, y'
 '-x+1/2, -y, -z+1/2'
 '-x+1/2, y-1/4, z+1/4'
 'x-1/4, y-1/4, -z'
 'x-1/4, -y, z-1/4'
 'y+1/2, -x-1/4, -z+1/4'
 '-y-1/4, -x-1/4, z'
 '-y-1/4, x, -z-1/4'
 'y+1/2, x, z+1/2'
 '-y+1/2, -z, -x+1/2'
 'y-1/4, z-1/4, -x'
 '-y+1/2, z-1/4, x+1/4'
 'y-1/4, -z, x-1/4'
 'z+1/2, -y-1/4, -x+1/4'
 'z+1/2, y, x+1/2'
 '-z-1/4, y, -x-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/2, -x, -y+1/2'
 'z+1/4, -x-1/2, y-1/4'
 'z+1/4, x-1/4, -y+1/2'
 '-z+1/2, x-3/4, y-1/4'
 'x+1/2, z, y+1/2'
 'x+1/2, -z-3/4, -y-1/4'
 '-x+1/4, z-1/2, -y-1/4'
 '-x-1/4, -z-1/4, y'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/4, z-1/4'
 'x-1/4, y+1/4, -z-1/2'
 'x-1/4, -y+1/2, z-3/4'
 'y+1/2, -x+1/4, -z-1/4'
 '-y-1/4, -x+1/4, z-1/2'
 '-y-1/4, x+1/2, -z-3/4'
 'y+1/2, x+1/2, z'
 '-y+1/2, -z+1/2, -x'
 'y-1/4, z+1/4, -x-1/2'
 '-y+1/2, z+1/4, x-1/4'
 'y-1/4, -z+1/2, x-3/4'
 'z+1/2, -y+1/4, -x-1/4'
 'z+1/2, y+1/2, x'
 '-z-1/4, y+1/2, -x-3/4'
 '-z-1/4, -y+1/4, x-1/2'
 '-z+1/2, -x+1/2, -y'
 'z+1/4, -x, y-3/4'
 'z+1/4, x+1/4, -y'
 '-z+1/2, x-1/4, y-3/4'
 'x+1/2, z+1/2, y'
 'x+1/2, -z-1/4, -y-3/4'
 '-x+1/4, z, -y-3/4'
 '-x-1/4, -z+1/4, y-1/2'
 
_cell_length_a                    8.2312(2)
_cell_length_b                    8.2312(2)
_cell_length_c                    8.2312(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      557.69(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.854
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              784
_exptl_absorpt_coefficient_mu     10.644
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             499
_diffrn_reflns_av_R_equivalents   0.0597
_diffrn_reflns_av_sigmaI/netI     0.0266
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -4
_diffrn_reflns_limit_l_max        4
_diffrn_reflns_theta_min          7.01
_diffrn_reflns_theta_max          28.23
_reflns_number_total              38
_reflns_number_gt                 37
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0011(11)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          38
_refine_ls_number_parameters      8
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0208
_refine_ls_R_factor_gt            0.0205
_refine_ls_wR_factor_ref          0.0759
_refine_ls_wR_factor_gt           0.0754
_refine_ls_goodness_of_fit_ref    0.928
_refine_ls_restrained_S_all       0.928
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O O 0.2420(4) 0.2420(4) 0.2420(4) 0.0097(17) Uani 1 6 d S . .
FeM Fe 0.5000 0.5000 0.5000 0.0105(9) Uani 1 12 d S . .
SiT Si 0.1250 0.1250 0.1250 0.0056(10) Uani 1 24 d S . .
 
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
O 0.0097(17) 0.0097(17) 0.0097(17) 0.0028(12) 0.0028(12) 0.0028(12)
FeM 0.0105(9) 0.0105(9) 0.0105(9) 0.0000(4) 0.0000(4) 0.0000(4)
SiT 0.0056(10) 0.0056(10) 0.0056(10) 0.000 0.000 0.000
 
_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
O SiT 1.668(6) . ?
O FeM 2.126(3) 4 ?
O FeM 2.126(3) 26 ?
O FeM 2.126(3) 27_554 ?
FeM O 2.126(3) 100_666 ?
FeM O 2.126(3) 123_656 ?
FeM O 2.126(4) 122_655 ?
FeM O 2.126(4) 26 ?
FeM O 2.126(3) 27_554 ?
FeM O 2.126(3) 4 ?
FeM FeM 2.9102 52 ?
FeM FeM 2.9102 2_566 ?
FeM FeM 2.9102 26 ?
FeM FeM 2.9102 27_554 ?
FeM FeM 2.9102 51_564 ?
FeM FeM 2.9102 4 ?
SiT O 1.668(6) 52_454 ?
SiT O 1.668(6) 2 ?
SiT O 1.668(6) 51_454 ?
 
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
SiT O FeM 127.77(12) . 4 ?
SiT O FeM 127.77(12) . 26 ?
FeM O FeM 86.40(18) 4 26 ?
SiT O FeM 127.77(12) . 27_554 ?
FeM O FeM 86.40(18) 4 27_554 ?
FeM O FeM 86.40(18) 26 27_554 ?
O FeM O 93.49(17) 100_666 123_656 ?
O FeM O 93.49(16) 100_666 122_655 ?
O FeM O 93.49(16) 123_656 122_655 ?
O FeM O 86.51(16) 100_666 26 ?
O FeM O 86.51(16) 123_656 26 ?
O FeM O 180.0 122_655 26 ?
O FeM O 86.51(17) 100_666 27_554 ?
O FeM O 180.0 123_656 27_554 ?
O FeM O 86.51(16) 122_655 27_554 ?
O FeM O 93.49(16) 26 27_554 ?
O FeM O 180.0 100_666 4 ?
O FeM O 86.51(16) 123_656 4 ?
O FeM O 86.51(17) 122_655 4 ?
O FeM O 93.49(16) 26 4 ?
O FeM O 93.49(16) 27_554 4 ?
O FeM FeM 92.51(12) 100_666 52 ?
O FeM FeM 46.80(9) 123_656 52 ?
O FeM FeM 46.80(9) 122_655 52 ?
O FeM FeM 133.20(9) 26 52 ?
O FeM FeM 133.20(9) 27_554 52 ?
O FeM FeM 87.49(12) 4 52 ?
O FeM FeM 46.80(9) 100_666 2_566 ?
O FeM FeM 46.80(9) 123_656 2_566 ?
O FeM FeM 92.51(12) 122_655 2_566 ?
O FeM FeM 87.49(12) 26 2_566 ?
O FeM FeM 133.20(9) 27_554 2_566 ?
O FeM FeM 133.20(9) 4 2_566 ?
FeM FeM FeM 60.0 52 2_566 ?
O FeM FeM 133.20(9) 100_666 26 ?
O FeM FeM 133.20(9) 123_656 26 ?
O FeM FeM 87.49(12) 122_655 26 ?
O FeM FeM 92.51(12) 26 26 ?
O FeM FeM 46.80(9) 27_554 26 ?
O FeM FeM 46.80(9) 4 26 ?
FeM FeM FeM 120.0 52 26 ?
FeM FeM FeM 180.0 2_566 26 ?
O FeM FeM 133.20(9) 100_666 27_554 ?
O FeM FeM 87.49(12) 123_656 27_554 ?
O FeM FeM 133.20(9) 122_655 27_554 ?
O FeM FeM 46.80(9) 26 27_554 ?
O FeM FeM 92.51(12) 27_554 27_554 ?
O FeM FeM 46.80(9) 4 27_554 ?
FeM FeM FeM 120.0 52 27_554 ?
FeM FeM FeM 120.0 2_566 27_554 ?
FeM FeM FeM 60.0 26 27_554 ?
O FeM FeM 46.80(9) 100_666 51_564 ?
O FeM FeM 92.51(12) 123_656 51_564 ?
O FeM FeM 46.80(9) 122_655 51_564 ?
O FeM FeM 133.20(9) 26 51_564 ?
O FeM FeM 87.49(12) 27_554 51_564 ?
O FeM FeM 133.20(9) 4 51_564 ?
FeM FeM FeM 60.0 52 51_564 ?
FeM FeM FeM 60.0 2_566 51_564 ?
FeM FeM FeM 120.0 26 51_564 ?
FeM FeM FeM 180.0 27_554 51_564 ?
O FeM FeM 87.49(12) 100_666 4 ?
O FeM FeM 133.20(9) 123_656 4 ?
O FeM FeM 133.20(9) 122_655 4 ?
O FeM FeM 46.80(9) 26 4 ?
O FeM FeM 46.80(9) 27_554 4 ?
O FeM FeM 92.51(12) 4 4 ?
FeM FeM FeM 180.0 52 4 ?
FeM FeM FeM 120.0 2_566 4 ?
FeM FeM FeM 60.0 26 4 ?
FeM FeM FeM 60.0 27_554 4 ?
FeM FeM FeM 120.0 51_564 4 ?
O SiT O 109.5 . 52_454 ?
O SiT O 109.471(1) . 2 ?
O SiT O 109.5 52_454 2 ?
O SiT O 109.5 . 51_454 ?
O SiT O 109.5 52_454 51_454 ?
O SiT O 109.5 2 51_454 ?
 
_diffrn_measured_fraction_theta_max    0.792
_diffrn_reflns_theta_full              28.23
_diffrn_measured_fraction_theta_full   0.792
_refine_diff_density_max    0.467
_refine_diff_density_min   -0.421
_refine_diff_density_rms    0.119