# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C)
_audit_block_doi                 10.5517/ccdc.csd.cc2f5ghl
_database_code_depnum_ccdc_archive 'CCDC 2239579'
loop_
_audit_author_name
_audit_author_address
'Guoliang  Feng'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   8.4796(4)
_cell_length_b                   8.4796(4)
_cell_length_c                   8.4796(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     609.72(5)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3995
_pd_meas_2theta_range_min        10.12000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_inc        0.020006

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        1.7593
_pd_proc_ls_prof_wR_factor       3.0323
_pd_proc_ls_prof_wR_expected     0.7325

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       43.7275
_pd_proc_ls_prof_cwR_factor      21.0068
_pd_proc_ls_prof_cwR_expected    5.0747

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            17.1355
_pd_proc_ls_prof_echi2           42.3524

#  Items related to LS refinement

_refine_ls_R_I_factor            12.7850
_refine_ls_number_reflns         42
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0689
_pd_proc_2theta_range_max        89.9489
_pd_proc_2theta_range_inc        0.020006
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
O1 0.2658(4) 0.2658(4) 0.2658(4) 0.003(3) 1.00000 Uiso O
Ti1 0.50000 0.50000 0.50000 0.0094(16) 0.12950 Uiso Ti
V1 0.50000 0.50000 0.50000 0.0094(16) 0.61800 Uiso Ti
Fe3 0.50000 0.50000 0.50000 0.0094(16) 0.25250 Uiso Fe
Fe2 0.12500 0.12500 0.12500 0.025(2) 0.24600 Uiso Fe
Fe1 0.12500 0.12500 0.12500 0.025(2) 0.75400 Uiso Fe

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C)_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2f5gjm
_database_code_depnum_ccdc_archive 'CCDC 2239580'
loop_
_audit_author_name
_audit_author_address
'Guoliang  Feng'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
v 10.29710 6.86570 7.35110 0.43850 2.07030 26.89380 2.05710 102.47800 1.21990
0.03500 2.11000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   8.48089(16)
_cell_length_b                   8.48089(16)
_cell_length_c                   8.48089(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     609.992(19)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3995
_pd_meas_2theta_range_min        10.12000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_inc        0.020006

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.9208
_pd_proc_ls_prof_wR_factor       1.3225
_pd_proc_ls_prof_wR_expected     0.5189

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       19.2995
_pd_proc_ls_prof_cwR_factor      8.7869
_pd_proc_ls_prof_cwR_expected    3.4478

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            6.4951
_pd_proc_ls_prof_echi2           10.3683

#  Items related to LS refinement

_refine_ls_R_I_factor            4.3912
_refine_ls_number_reflns         42
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.1090
_pd_proc_2theta_range_max        89.9890
_pd_proc_2theta_range_inc        0.020006
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.12500 0.12500 0.12500 0.00871 0.81900 Uiso Fe
Fe2 0.12500 0.12500 0.12500 0.00660 0.18100 Uiso Fe
Fe3 0.50000 0.50000 0.50000 0.00049 0.25250 Uiso Fe
Ti1 0.50000 0.50000 0.50000 0.00020 0.16200 Uiso Ti
V1 0.50000 0.50000 0.50000 -0.0021 0.58550 Uiso V
O1 0.26347 0.26347 0.26347 -0.0043 1.00000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C)_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc2f5glp
_database_code_depnum_ccdc_archive 'CCDC 2239582'
loop_
_audit_author_name
_audit_author_address
'Guoliang  Feng'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
v 10.29710 6.86570 7.35110 0.43850 2.07030 26.89380 2.05710 102.47800 1.21990
0.03500 2.11000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   8.48127(14)
_cell_length_b                   8.48127(14)
_cell_length_c                   8.48127(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     610.074(18)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3995
_pd_meas_2theta_range_min        10.12000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_inc        0.020006

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.8924
_pd_proc_ls_prof_wR_factor       1.2677
_pd_proc_ls_prof_wR_expected     0.5189

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       18.8923
_pd_proc_ls_prof_cwR_factor      8.4273
_pd_proc_ls_prof_cwR_expected    3.4494

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            5.9690
_pd_proc_ls_prof_echi2           9.3053

#  Items related to LS refinement

_refine_ls_R_I_factor            3.8714
_refine_ls_number_reflns         42
_refine_ls_number_parameters     19
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0856
_pd_proc_2theta_range_max        89.9656
_pd_proc_2theta_range_inc        0.020006
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.12500 0.12500 0.12500 0.00360 0.88400 Uiso Fe
Fe2 0.12500 0.12500 0.12500 0.04267 0.11600 Uiso Fe
Fe3 0.50000 0.50000 0.50000 0.00422 0.25250 Uiso Fe
Ti1 0.50000 0.50000 0.50000 0.00422 0.19450 Uiso Ti
V1 0.50000 0.50000 0.50000 0.00422 0.55300 Uiso V
O1 0.26377(14) 0.26377(14) 0.26377(14) 0.00085 1.00000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(C)_CCDC3
_audit_block_doi                 10.5517/ccdc.csd.cc2f5gkn
_database_code_depnum_ccdc_archive 'CCDC 2239581'
loop_
_audit_author_name
_audit_author_address
'Guoliang  Feng'
;University of Science and Technology Beijing
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            ?
_chemical_formula_weight         ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
v 10.29710 6.86570 7.35110 0.43850 2.07030 26.89380 2.05710 102.47800 1.21990
0.03500 2.11000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F d -3 m'
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/4,-z+1/4
-x+1/4,y,-z+1/4
-x+1/4,-y+1/4,z
y,z,x
-y+1/4,-z+1/4,x
y,-z+1/4,-x+1/4
-y+1/4,z,-x+1/4
z,x,y
-z+1/4,x,-y+1/4
-z+1/4,-x+1/4,y
z,-x+1/4,-y+1/4
y,x,z
-y+1/4,x,-z+1/4
y,-x+1/4,-z+1/4
-y+1/4,-x+1/4,z
z,y,x
-z+1/4,-y+1/4,x
-z+1/4,y,-x+1/4
z,-y+1/4,-x+1/4
x,z,y
x,-z+1/4,-y+1/4
-x+1/4,-z+1/4,y
-x+1/4,z,-y+1/4
-x,-y,-z
-x,y+3/4,z+3/4
x+3/4,-y,z+3/4
x+3/4,y+3/4,-z
-y,-z,-x
y+3/4,z+3/4,-x
-y,z+3/4,x+3/4
y+3/4,-z,x+3/4
-z,-x,-y
z+3/4,-x,y+3/4
z+3/4,x+3/4,-y
-z,x+3/4,y+3/4
-y,-x,-z
y+3/4,-x,z+3/4
-y,x+3/4,z+3/4
y+3/4,x+3/4,-z
-z,-y,-x
z+3/4,y+3/4,-x
z+3/4,-y,x+3/4
-z,y+3/4,x+3/4
-x,-z,-y
-x,z+3/4,y+3/4
x+3/4,z+3/4,-y
x+3/4,-z,y+3/4
x+1/2,y+1/2,z
x+1/2,-y+3/4,-z+1/4
-x+3/4,y+1/2,-z+1/4
-x+3/4,-y+3/4,z
y+1/2,z+1/2,x
-y+3/4,-z+3/4,x
y+1/2,-z+3/4,-x+1/4
-y+3/4,z+1/2,-x+1/4
z+1/2,x+1/2,y
-z+3/4,x+1/2,-y+1/4
-z+3/4,-x+3/4,y
z+1/2,-x+3/4,-y+1/4
y+1/2,x+1/2,z
-y+3/4,x+1/2,-z+1/4
y+1/2,-x+3/4,-z+1/4
-y+3/4,-x+3/4,z
z+1/2,y+1/2,x
-z+3/4,-y+3/4,x
-z+3/4,y+1/2,-x+1/4
z+1/2,-y+3/4,-x+1/4
x+1/2,z+1/2,y
x+1/2,-z+3/4,-y+1/4
-x+3/4,-z+3/4,y
-x+3/4,z+1/2,-y+1/4
-x+1/2,-y+1/2,-z
-x+1/2,y+1/4,z+3/4
x+1/4,-y+1/2,z+3/4
x+1/4,y+1/4,-z
-y+1/2,-z+1/2,-x
y+1/4,z+1/4,-x
-y+1/2,z+1/4,x+3/4
y+1/4,-z+1/2,x+3/4
-z+1/2,-x+1/2,-y
z+1/4,-x+1/2,y+3/4
z+1/4,x+1/4,-y
-z+1/2,x+1/4,y+3/4
-y+1/2,-x+1/2,-z
y+1/4,-x+1/2,z+3/4
-y+1/2,x+1/4,z+3/4
y+1/4,x+1/4,-z
-z+1/2,-y+1/2,-x
z+1/4,y+1/4,-x
z+1/4,-y+1/2,x+3/4
-z+1/2,y+1/4,x+3/4
-x+1/2,-z+1/2,-y
-x+1/2,z+1/4,y+3/4
x+1/4,z+1/4,-y
x+1/4,-z+1/2,y+3/4
x+1/2,y,z+1/2
x+1/2,-y+1/4,-z+3/4
-x+3/4,y,-z+3/4
-x+3/4,-y+1/4,z+1/2
y+1/2,z,x+1/2
-y+3/4,-z+1/4,x+1/2
y+1/2,-z+1/4,-x+3/4
-y+3/4,z,-x+3/4
z+1/2,x,y+1/2
-z+3/4,x,-y+3/4
-z+3/4,-x+1/4,y+1/2
z+1/2,-x+1/4,-y+3/4
y+1/2,x,z+1/2
-y+3/4,x,-z+3/4
y+1/2,-x+1/4,-z+3/4
-y+3/4,-x+1/4,z+1/2
z+1/2,y,x+1/2
-z+3/4,-y+1/4,x+1/2
-z+3/4,y,-x+3/4
z+1/2,-y+1/4,-x+3/4
x+1/2,z,y+1/2
x+1/2,-z+1/4,-y+3/4
-x+3/4,-z+1/4,y+1/2
-x+3/4,z,-y+3/4
-x+1/2,-y,-z+1/2
-x+1/2,y+3/4,z+1/4
x+1/4,-y,z+1/4
x+1/4,y+3/4,-z+1/2
-y+1/2,-z,-x+1/2
y+1/4,z+3/4,-x+1/2
-y+1/2,z+3/4,x+1/4
y+1/4,-z,x+1/4
-z+1/2,-x,-y+1/2
z+1/4,-x,y+1/4
z+1/4,x+3/4,-y+1/2
-z+1/2,x+3/4,y+1/4
-y+1/2,-x,-z+1/2
y+1/4,-x,z+1/4
-y+1/2,x+3/4,z+1/4
y+1/4,x+3/4,-z+1/2
-z+1/2,-y,-x+1/2
z+1/4,y+3/4,-x+1/2
z+1/4,-y,x+1/4
-z+1/2,y+3/4,x+1/4
-x+1/2,-z,-y+1/2
-x+1/2,z+3/4,y+1/4
x+1/4,z+3/4,-y+1/2
x+1/4,-z,y+1/4
x,y+1/2,z+1/2
x,-y+3/4,-z+3/4
-x+1/4,y+1/2,-z+3/4
-x+1/4,-y+3/4,z+1/2
y,z+1/2,x+1/2
-y+1/4,-z+3/4,x+1/2
y,-z+3/4,-x+3/4
-y+1/4,z+1/2,-x+3/4
z,x+1/2,y+1/2
-z+1/4,x+1/2,-y+3/4
-z+1/4,-x+3/4,y+1/2
z,-x+3/4,-y+3/4
y,x+1/2,z+1/2
-y+1/4,x+1/2,-z+3/4
y,-x+3/4,-z+3/4
-y+1/4,-x+3/4,z+1/2
z,y+1/2,x+1/2
-z+1/4,-y+3/4,x+1/2
-z+1/4,y+1/2,-x+3/4
z,-y+3/4,-x+3/4
x,z+1/2,y+1/2
x,-z+3/4,-y+3/4
-x+1/4,-z+3/4,y+1/2
-x+1/4,z+1/2,-y+3/4
-x,-y+1/2,-z+1/2
-x,y+1/4,z+1/4
x+3/4,-y+1/2,z+1/4
x+3/4,y+1/4,-z+1/2
-y,-z+1/2,-x+1/2
y+3/4,z+1/4,-x+1/2
-y,z+1/4,x+1/4
y+3/4,-z+1/2,x+1/4
-z,-x+1/2,-y+1/2
z+3/4,-x+1/2,y+1/4
z+3/4,x+1/4,-y+1/2
-z,x+1/4,y+1/4
-y,-x+1/2,-z+1/2
y+3/4,-x+1/2,z+1/4
-y,x+1/4,z+1/4
y+3/4,x+1/4,-z+1/2
-z,-y+1/2,-x+1/2
z+3/4,y+1/4,-x+1/2
z+3/4,-y+1/2,x+1/4
-z,y+1/4,x+1/4
-x,-z+1/2,-y+1/2
-x,z+1/4,y+1/4
x+3/4,z+1/4,-y+1/2
x+3/4,-z+1/2,y+1/4

_cell_length_a                   8.48465(10)
_cell_length_b                   8.48465(10)
_cell_length_c                   8.48465(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     610.805(12)
_cell_formula_units_Z            ?
_cell_measurement_temperature    ?
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      ?
_diffrn_source                   
? # Put here: 'rotating-anode X-ray tube' or similar 
_diffrn_radiation_type           X-ray
_diffrn_source_target            ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        7995
_pd_meas_2theta_range_min        10.06000
_pd_meas_2theta_range_max        90.00000
_pd_meas_2theta_range_inc        0.010001

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        1.4816
_pd_proc_ls_prof_wR_factor       2.3347
_pd_proc_ls_prof_wR_expected     0.6653

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       32.2279
_pd_proc_ls_prof_cwR_factor      14.9418
_pd_proc_ls_prof_cwR_expected    4.2576

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            12.3162
_pd_proc_ls_prof_echi2           23.8382

#  Items related to LS refinement

_refine_ls_R_I_factor            10.1160
_refine_ls_number_reflns         42
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        10.0445
_pd_proc_2theta_range_max        89.9845
_pd_proc_2theta_range_inc        0.010001
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.12500 0.12500 0.12500 0.03092 0.94900 Uiso Fe
Fe2 0.12500 0.12500 0.12500 0.03405 0.05100 Uiso Fe
Fe3 0.50000 0.50000 0.50000 0.01539 0.25250 Uiso Fe
Ti1 0.50000 0.50000 0.50000 0.01539 0.22700 Uiso Ti
V1 0.50000 0.50000 0.50000 0.00756 0.52050 Uiso V
O1 0.26310(18) 0.26310(18) 0.26310(18) 0.00056 1.00000 Uiso O

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
