##############################################################################
###      FullProf-generated CIF output file  (version: August 2002)        ###
###      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 (juan@llb.saclay.cea.fr)
# 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            Ian E. Grey
_publ_contact_author_address         CSIRO Minerals, Box 312 Clayton South, Victoria 3169, Australia
; ?
;
_publ_contact_author_email           ian.grey@csiro.au
_publ_contact_author_fax             ?
_publ_contact_author_phone           (063) 95458500
 
_publ_contact_letter
; ?
;
 
_publ_requested_journal              American Mineralogist
_publ_requested_coeditor_name        ?
_publ_requested_category             ? 
 
 
# 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
; A new type of cubic-stacked layer structure in anthoinite, AlWO3(OH)3
;
_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_
    _Grey, Ian E.
    _CSIRO Clayton South, Australia
     Madsen, Ian C.
     CSIRO Clayton South, Australia
     Mills, Stuart J.
     University of British Columbia, Canada
     Hatert, Frederic
     University of Liege, Belgium
     Peterson, Vanessa K.
     Bragg Institut, ANSTO, Menai, Australia
     Bastow, Timothy J.
     CSIRO, Clayton South, Australia

?                                   #<--'Last name, first name' 
; ?
;
; ?
;
 
#=============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;          
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # 
                              # 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_Anthoinite                    
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             anthoinite
_chemical_formula_moiety          AlWO3(OH)3
_chemical_formula_structural      
_chemical_formula_analytical      as above
_chemical_formula_iupac           ?
_chemical_formula_sum             ?
_chemical_formula_weight          309.83
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals
                                          Mineral sample from the Mt. Misobo mine, Democratic republic of the Congo
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
W      0.48600 V.F._Sears_Neutron_News_3_26_(1992)
AL     0.34490 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Triclinic
_symmetry_space_group_name_H-M       'I -1'
_symmetry_space_group_name_Hall      '-I 1'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,-y,-z'
'x+1/2,y+1/2,z+1/2'
'-x+1/2,-y+1/2,-z+1/2'
 
_cell_length_a                       8.19588
_cell_length_b                       9.18746
_cell_length_c                       11.31633
_cell_angle_alpha                    92.81895
_cell_angle_beta                     94.08548
_cell_angle_gamma                    90.23116
_cell_volume                         848.89349
_cell_formula_units_Z                8
_cell_measurement_temperature        293
_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                  6 g sample in 9 mm vanadium can                         
; ?
;
_pd_spec_mount_mode                 transmission
                          
_pd_spec_shape                     cylinder
                                        
_pd_char_particle_morphology      finely crystalline powder
_pd_char_colour                    white
 
# 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        2.40 cm-1
_exptl_absorpt_correction_type       cylinder
_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                        ANSTO, Lucas heights
;
_pd_calibration_special_details           NIST SRM 676 corundum standard for wavelength calibration
                     
; ?
;
 
_diffrn_ambient_temperature          293 K
_diffrn_source                   'nuclear reactor' 
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.62200
_diffrn_source_type               Echidna high resolution diffractometer, Lucas heights
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_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         3163
_pd_meas_2theta_range_min         5.80000
_pd_meas_2theta_range_max         163.89999
_pd_meas_2theta_range_inc         0.025
 
#=============================================================================
 
# 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      Pseudo Voigt
_pd_proc_ls_background_function   Polynomial with 4 parameters
_pd_proc_ls_pref_orient_corr      no
; ?
;
 
#  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                3.8098
_pd_proc_ls_prof_wR_factor               4.9729
_pd_proc_ls_prof_wR_expected             1.2858
 
#  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               10.7542
_pd_proc_ls_prof_cwR_factor              10.8373
_pd_proc_ls_prof_cwR_expected             2.8021
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                14.9581
_pd_proc_ls_prof_echi2               14.9581
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.9628
_refine_ls_number_reflns                  1665
_refine_ls_number_parameters                 5
_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                6.0154
_pd_proc_2theta_range_max              164.1153
_pd_proc_2theta_range_inc              0.025
_pd_proc_wavelength                    1.622000
 
_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        TOPAS
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ATOMS
_computing_publication_material      FULLPROF
 
#=============================================================================
 
# 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              # Not in version 2.0.1
    _atom_site_type_symbol
 M1     0.75900     0.49700     0.86870     0.02774     0.315    Uiso W   
 M1     0.75900     0.49700     0.86870     0.02774     0.685    Uiso AL  
 M2     0.04770     0.24750     0.75420     0.02774     0.70     Uiso W   
 M2     0.04770     0.24750     0.75420     0.02774     0.30     Uiso AL  
 M3     0.45000     0.25400     0.23300     0.02774     0.125    Uiso W   
 M3     0.45000     0.25400     0.23300     0.02774     0.875    Uiso AL  
 M4     0.24080     0.51390     0.63040     0.02774     0.78     Uiso W   
 M4     0.24080     0.51390     0.63040     0.02774     0.22     Uiso AL  
 O1     0.75100     0.62500     0.70700     0.02559     1.0      Uiso O   
 O2     0.22200     0.10700     0.70800     0.02559     1.0      Uiso O   
 O3     0.89700     0.82700     0.59000     0.02559     1.0      Uiso O   
 O4     0.43200     0.17300     0.90000     0.02559     1.0      Uiso O   
 O5     0.57100     0.10400     0.18800     0.02559     1.0      Uiso O   
 O6     0.42000     0.62600     0.68800     0.02559     1.0      Uiso O   
 O7     0.41700     0.61400     0.20000     0.02559     1.0      Uiso O   
 O8     0.41500     0.88600     0.32300     0.02559     1.0      Uiso O   
 O9     0.39105     0.35500     0.61053     0.02559     1.0      Uiso O   
 O10    0.41900     0.16700     0.40500     0.02559     1.0      Uiso O   
 O11    0.30483     0.96388     0.53497     0.02559     1.0      Uiso O   
 O12    0.74300     0.40700     0.51700     0.02559     1.0      Uiso O   
 H1     0.20500     0.05500     0.64900     0.01207     0.74     Uiso H   
 H2A    0.42400     0.26600     0.03000     0.01207     0.67     Uiso H   
 H2B    0.41470     0.34518     0.01773     0.01207     0.33     Uiso H   
 H3     0.23900     0.05900     0.16400     0.01207     1.0      Uiso H   
 H4     0.99600     0.41700     0.59700     0.01207     1.0      Uiso H   
 H5A    0.29700     0.90900     0.08600     0.01207     0.53     Uiso H   
 H5B    0.29500     0.99200     0.05400     0.01207     0.47     Uiso H   
 H5C    0.22779     0.78647     0.00152     0.01207     0.53     Uiso H   
 H6     0.09900     0.28500     0.02700     0.01207     0.63     Uiso H   
 H7     0.90000     0.41900     0.00700     0.01207     0.50     Uiso H   
 
# 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              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
