##############################################################################
###      FullProf-generated CIF output file  (version: December 2016)      ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
# This file has been generated using FullProf.2k taking one example of 
# structure report provided by Acta Cryst. It is given as a 'template' with 
# filled structural items. Many other items are left unfilled and it is the  
# responsibility of the user to properly fill or suppress them. In principle 
# all question marks '?' should be replaced by the appropriate text or 
# numerical value depending on the kind of CIF item. 
# See the document: cif_core.dic (URL: http://www.iucr.org) for details. 
 
# Please notify any error or suggestion to: 
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.
 
#=============================================================================
 data_global
#=============================================================================
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_data_validation_number      ?
 
_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?
 
#=============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            ?  # Name of author for correspondence
_publ_contact_author_address            # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_contact_letter
; ?
;
 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO
 
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' Fe3F8'
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.
 
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
?                                   #<--'Last name, first name' 
; ?
;
; ?
;
 
#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;          
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;
 
#=============================================================================
 
#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.
 
data_HTB_FeF2.66(OH)0.34.(H2O)0.21' 
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'F2.667 Fe1 O0.55'
_chemical_formula_weight          115.30
_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          
fe3+  11.04240   4.65380   7.37400   0.30530   4.13460  12.05460
       0.43990  31.28090   1.00970  -3.33000   0.49000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f      3.63220   5.27756   3.51057  14.73530   1.26064   0.44226
       0.94071  47.34370   0.65340   0.09200   0.07250
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o      4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.06300   0.04400
 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                Hexagonal
_symmetry_space_group_name_H-M       'P 63/m'
_symmetry_space_group_name_Hall      '-P 6c'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x-y,x,z+1/2'
'-y,x-y,z'
'-x,-y,z+1/2'
'-x+y,-x,z'
'y,-x+y,z+1/2'
'-x,-y,-z'
'-x+y,-x,-z+1/2'
'y,-x+y,-z'
'x,y,-z+1/2'
'x-y,x,-z'
'-y,x-y,-z+1/2'
 
_cell_length_a                       7.3957(3)
_cell_length_b                       7.3957(3)
_cell_length_c                       7.5452(3)
_cell_angle_alpha                    90.0000
_cell_angle_beta                     90.0000
_cell_angle_gamma                    120.000
_cell_volume                         357.41(3)
_cell_formula_units_Z                6
_cell_measurement_temperature        296
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_exptl_crystal_colour             'light brown' 
_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          296
_diffrn_source              'X-ray tube'  
_diffrn_radiation_type     'Co K\a' 
_diffrn_source_target       Co
 
_diffrn_radiation_wavelength      1.789010
_diffrn_measurement_device_type      'Panalytical XPERT-PRO'
_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         7779
_pd_meas_2theta_range_min         10.01136
_pd_meas_2theta_range_max         139.99161
_pd_meas_2theta_range_inc         0.016711
 
#=============================================================================
 
# 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                1.2650
_pd_proc_ls_prof_wR_factor               1.7156
_pd_proc_ls_prof_wR_expected             0.9117
 
#  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               23.4354
_pd_proc_ls_prof_cwR_factor              12.9881
_pd_proc_ls_prof_cwR_expected             6.9020
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.5412
_pd_proc_ls_prof_echi2                3.7029
_refine_ls_goodness_of_fit_all        1.8818
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.8247
_refine_ls_number_reflns                   346
_refine_ls_number_parameters                55
_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                9.9892
_pd_proc_2theta_range_max              139.9695
_pd_proc_2theta_range_inc              0.016711
_pd_proc_wavelength                    1.789190
 
_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  0.50000  0.00000  0.00000  0.00000  1.00000 Uiso Fe  
 F1  0.4617(9)  0.0242(11)  0.25000  0.00000  1.00000 Uiso F     
 F2  0.2136(14) -0.2005(14)  0.0353(4)  0.00000  0.83333 Uiso F     
 O2  0.2136(14) -0.2005(14)  0.0353(4)  0.00000  0.16667 Uiso O     
 Ow  0.0425(19)  0.0851(19)  0.6469(16)  0.00000  0.1077(20) 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_distance
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
Fe1   F1    1.9290(19)    1_555 ?
Fe1   F1    1.9290(19)    4_654 ?
Fe1   F2    1.901(8)      1_555 ?
Fe1   F2    1.993(12)     5_655 ?
Fe1   F2    1.901(8)      7_655 ?
Fe1   F2    1.993(12)    11_555 ?
Fe1   O2    1.901(8)      1_555 ?
Fe1   O2    1.993(12)     5_655 ?
Fe1   O2    1.901(8)      7_655 ?
Fe1   O2    1.993(12)    11_555 ?
F1    Fe1   1.9290(19)    1_555 ?
F1    Fe1   1.9290(19)    4_655 ?
F1    F2    2.388(7)      1_555 ?
F1    F2    2.388(7)     10_555 ?
F1    O2    2.388(7)      1_555 ?
F1    O2    2.388(7)     10_555 ?
F2    Fe1   1.901(8)      1_555 ?
F2    Fe1   1.993(8)      3_545 ?
F2    F1    2.388(7)      1_555 ?
O2    Fe1   1.901(8)      1_555 ?
O2    Fe1   1.993(8)      3_545 ?
O2    F1    2.388(7)      1_555 ?

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
 F1   Fe1  F1    180.00(18)     1_555    4_654 ?
 F1   Fe1  F2    77.1(4)        1_555    1_555 ?
 F1   Fe1  F2    93.6(7)        1_555    5_655 ?
 F1   Fe1  F2    102.9(4)       1_555    7_655 ?
 F1   Fe1  F2    86.4(5)        1_555   11_555 ?
 F1   Fe1  O2    77.1(4)        1_555    1_555 ?
 F1   Fe1  O2    93.6(7)        1_555    5_655 ?
 F1   Fe1  O2    102.9(4)       1_555    7_655 ?
 F1   Fe1  O2    86.4(5)        1_555   11_555 ?
 F1   Fe1  F2    102.9(4)       4_654    1_555 ?
 F1   Fe1  F2    86.4(5)        4_654    5_655 ?
 F1   Fe1  F2    77.1(4)        4_654    7_655 ?
 F1   Fe1  F2    93.6(7)        4_654   11_555 ?
 F1   Fe1  O2    102.9(4)       4_654    1_555 ?
 F1   Fe1  O2    86.4(5)        4_654    5_655 ?
 F1   Fe1  O2    77.1(4)        4_654    7_655 ?
 F1   Fe1  O2    93.6(7)        4_654   11_555 ?
 F2   Fe1  F2    92.0(8)        1_555    5_655 ?
 F2   Fe1  F2    180.0(7)       1_555    7_655 ?
 F2   Fe1  F2    88.0(7)        1_555   11_555 ?
 F2   Fe1  O2    92.0(8)        1_555    5_655 ?
 F2   Fe1  O2    180.0(7)       1_555    7_655 ?
 F2   Fe1  O2    88.0(7)        1_555   11_555 ?
 F2   Fe1  F2    88.0(7)        5_655    7_655 ?
 F2   Fe1  F2    180.0(11)      5_655   11_555 ?
 F2   Fe1  O2    92.0(8)        5_655    1_555 ?
 F2   Fe1  O2    88.0(7)        5_655    7_655 ?
 F2   Fe1  O2    180.0(11)      5_655   11_555 ?
 F2   Fe1  F2    92.0(8)        7_655   11_555 ?
 F2   Fe1  O2    180.0(7)       7_655    1_555 ?
 F2   Fe1  O2    88.0(7)        7_655    5_655 ?
 F2   Fe1  O2    92.0(8)        7_655   11_555 ?
 F2   Fe1  O2    88.0(7)       11_555    1_555 ?
 F2   Fe1  O2    180.0(11)     11_555    5_655 ?
 F2   Fe1  O2    92.0(8)       11_555    7_655 ?
 O2   Fe1  O2    92.0(8)        1_555    5_655 ?
 O2   Fe1  O2    180.0(7)       1_555    7_655 ?
 O2   Fe1  O2    88.0(7)        1_555   11_555 ?
 O2   Fe1  O2    88.0(7)        5_655    7_655 ?
 O2   Fe1  O2    180.0(11)      5_655   11_555 ?
 O2   Fe1  O2    92.0(8)        7_655   11_555 ?
 Fe1  F1   Fe1   155.84(8)      1_555    4_655 ?
 Fe1  F1   F2    50.9(3)        1_555    1_555 ?
 Fe1  F1   F2    134.1(3)       1_555   10_555 ?
 Fe1  F1   O2    50.9(3)        1_555    1_555 ?
 Fe1  F1   O2    134.1(3)       1_555   10_555 ?
 Fe1  F1   F2    134.1(3)       4_655    1_555 ?
 Fe1  F1   F2    50.9(3)        4_655   10_555 ?
 Fe1  F1   O2    134.1(3)       4_655    1_555 ?
 Fe1  F1   O2    50.9(3)        4_655   10_555 ?
 F2   F1   F2    85.4(3)        1_555   10_555 ?
 F2   F1   O2    85.4(3)        1_555   10_555 ?
 F2   F1   O2    85.4(3)       10_555    1_555 ?
 O2   F1   O2    85.4(3)        1_555   10_555 ?
 Fe1  F2   Fe1   143.4(3)       1_555    3_545 ?
 Fe1  F2   F1    51.9(3)        1_555    1_555 ?
 Fe1  F2   F1    140.4(4)       3_545    1_555 ?
 Fe1  O2   Fe1   143.4(3)       1_555    3_545 ?
 Fe1  O2   F1    51.9(3)        1_555    1_555 ?
 Fe1  O2   F1    140.4(4)       3_545    1_555 ?
