##############################################################################
###      FullProf-generated CIF output file  (version: February 2008)      ###
###      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

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

# 1. SUBMISSION DETAILS

_publ_contact_author_name        
'Gabriela Gonzalez' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
;Department of Physics
DePaul University
Chicago IL  60614
USA
;
_publ_contact_author_email       ggonza18@depaul.edu
_publ_contact_author_phone       '(773) 325 7398'
_publ_contact_author_fax         '(773) 325 7334'
loop_
_publ_author_name
_publ_author_address
'Gonzalez, GB'
;Department of Physics
DePaul University
Chicago IL  60614
USA
;
'Terra, J'
;Centro Brasileiro de Pesquisas Fisicas
Rio de Janeiro
Brazil
;
'Rodrigues Dourado, E'
;Centro Brasileiro de Pesquisas Fisicas
Rio de Janeiro
Brazil
;
'Rossi, AM'
;Centro Brasileiro de Pesquisas Fisicas
Rio de Janeiro
Brazil
;
'Eon, J-G'
;Instituto de Quimica
Universidade Federal do Rio de Janeiro
Rio de Janeiro
Brazil
;
'Ellis, DE'
;Department of Chemistry and Institute of Catalysis in Energy Processes
Northwestern University
Evanston IL
USA
;
#=============================================================================

# 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        ?

_publ_contact_letter             
; ?
;

_publ_requested_journal          'PCCP'
_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              '  HAP Sr 1 sep06'
_publ_section_title_footnote
; ?
;
 
#=============================================================================
 
# 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
; 
Explanations for alerts level B and C

PLAT301_ALERT_3_B  Due to the Sr doping in the structure, the Ca1 and Ca2 sites
are partially occupied by both Ca and Sr.  The oxgen atom in the OH group, 
referred to as "OH" in the structure was placed at 00z (site 4e).  The OH 
occupancy is of 50%. Refining the z parameter improved the refinement compared 
to having it fixed at 1/4 as in site 2a, where it would be 100% occupied.

PLAT430_ALERT_2_B  The oxygen atom "OH" is indeed bounded to a hydrogen atom. 
The hydrogen atom was not included in the refinement of this x-ray data due to 
the negligible x-ray scattering of hydrogen.

PLAT041_ALERT_1_C, PLAT042_ALERT_1_C and PLAT045_ALERT_1_C  We report the 
chemical formula with Z = 1 since this was done during the refinement.

PLAT077_ALERT_4_C  The unit cell contains non-integer number of atoms due to the
Sr substitution for Ca.  Integer number of atoms can be obtained by considering
several unit cells.

PLAT720_ALERT_4_C  The unit cells contains 4 distinct oxygen sites, 2 cation 
sites and 1 phosphorous site.  We label the sites OI, OII, OIII, OH, Ca1, and
Ca2 to distinguish more easily the different atoms.

PLAT779_ALERT_4_C (9 alerts)  We belive that these angles containing phosphorous
are correct since they agree with typical angles in the PO4 group.


;
_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_HASr                          
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ' Ca9.921 O26 P6 Sr0.079 '
_chemical_formula_structural      ' Ca9.921 Sr0.079 (P O4)6 (O H)2 '
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             ' Ca9.921 O26 P6 Sr0.079 '
_chemical_formula_weight          1006.3628
_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   0.00300   0.00400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ca     8.62660  10.44210   7.38730   0.65990   1.58990  85.74840
       1.02110 178.43700   1.37510   0.13700   0.19300
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sr    17.56630   1.55640   9.81840  14.09880   5.42200   0.16640
       2.66940 132.37601   2.50640  -0.23000   2.20300
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.05500   0.05800
 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                       9.434668(279)
_cell_length_b                       9.434669(279)
_cell_length_c                       6.889300(210)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         531.08(3)
_cell_formula_units_Z                1
_cell_measurement_temperature        298
_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_crystal_colour              ' white '
_exptl_crystal_density_diffrn     3.1467
_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                   'Synchrotron, ID15B, ESRF' 
_diffrn_radiation_type           ' synchrotron ' 
_diffrn_radiation_wavelength           0.13845
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      'Goniometer in transmission geometry'
_diffrn_measurement_method           ?
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     ' area detector'
_diffrn_detector_type                ' MAR345 '
_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         1150

# Pattern 1 out of 3
_pd_meas_2theta_range_min         0.01153
_pd_meas_2theta_range_max         13.02913
_pd_meas_2theta_range_inc         0.011339

# Pattern 2 out of 3
#_pd_meas_2theta_range_min         0.0091
#_pd_meas_2theta_range_max         10.3400
#_pd_meas_2theta_range_inc         0.0090

# Pattern 3 out of 3
#_pd_meas_2theta_range_min         0.0075
#_pd_meas_2theta_range_max         8.5642
#_pd_meas_2theta_range_inc         0.0075
 
#=============================================================================
 
# 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                1.4858
_pd_proc_ls_prof_wR_factor               1.9522
_pd_proc_ls_prof_wR_expected             2.0815
 
#  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                3.9458
#_pd_proc_ls_prof_cwR_factor               4.3176
#_pd_proc_ls_prof_cwR_expected             4.6035
 
#  The following items are not in the CIF standard, but are defined above
 
#_pd_proc_ls_prof_chi2                 0.8796
#_pd_proc_ls_prof_echi2                0.8796
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.1246
_refine_ls_number_reflns                   961
_refine_ls_number_parameters                65
_refine_ls_number_restraints                 0
_refine_ls_shift/su_max                       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                0.0028

# Pattern 1 out of 3
_pd_proc_2theta_range_max               13.0204
_pd_proc_2theta_range_inc              0.011339

# Pattern 2 out of 3
#_pd_proc_2theta_range_max               10.3323
#_pd_proc_2theta_range_inc              0.0090

# Pattern 3 out of 3
#_pd_proc_2theta_range_max              8.5575 
#_pd_proc_2theta_range_inc              0.0075

_pd_proc_wavelength                    0.138452
 
_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              # Not in version 2.0.1
    _atom_site_type_symbol
 OIII   0.3388(5)   0.2555(5)   0.0721(5)   0.0170(16)  1.00000    Uiso O   
 Ca1    0.33333     0.66666     0.0007(5)   0.0102(10)  0.981(5)   Uiso CA  
 Ca2    0.2452(3)  -0.0081(4)   0.25000     0.0095(6)   0.999(4)   Uiso CA  
 Sr1    0.33333     0.66666     0.0007(5)   0.0102(10)  0.019(5)   Uiso SR  
 Sr2    0.2452(3)  -0.0081(4)   0.25000     0.0095(6)   0.001(4)   Uiso SR  
 P      0.3988(3)   0.3702(4)   0.25000     0.0133(9)   1.00000    Uiso P   
 OI     0.3306(6)   0.4827(6)   0.25000     0.0061(19)  1.00000    Uiso O   
 OII    0.5864(7)   0.4642(7)   0.25000     0.0059(16)  1.00000    Uiso O   
 OH     0.00000     0.00000     0.1923(14)  0.0059(16)  0.50000    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 
 
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
OIII  OIII  2.451(5)     10_555 ?
OIII  Ca1   2.844(5)      7_665 ?
OIII  Ca2   2.504(5)          . ?
OIII  Ca2   2.346(4)      2_554 ?
OIII  Sr1   2.844(5)      7_665 ?
OIII  Sr2   2.504(5)          . ?
OIII  Sr2   2.346(4)      2_554 ?
OIII  P     1.543(4)          . ?
OIII  OI    2.504(7)          . ?
OIII  OII   2.497(5)          . ?
OIII  OII   2.979(9)      3_655 ?
Ca1   OIII  2.844(5)      7_665 ?
Ca1   OIII  2.844(6)      9_565 ?
Ca1   OIII  2.844(4)     11_555 ?
Ca1   OI    2.433(5)          . ?
Ca1   OI    2.433(4)      3_665 ?
Ca1   OI    2.433(5)      5_565 ?
Ca1   OII   2.453(5)      2_554 ?
Ca1   OII   2.453(6)      4_664 ?
Ca1   OII   2.453(4)      6_564 ?
Ca2   OIII  2.504(5)          . ?
Ca2   OIII  2.346(4)      6_555 ?
Ca2   OIII  2.346(4)      9_555 ?
Ca2   OIII  2.504(5)     10_555 ?
Ca2   OI    2.712(7)      5_555 ?
Ca2   OII   2.379(6)      3_655 ?
Ca2   OH    2.386(4)          . ?
Ca2   OH    2.386(4)      8_555 ?
Sr1   OIII  2.844(5)      7_665 ?
Sr1   OIII  2.844(6)      9_565 ?
Sr1   OIII  2.844(4)     11_555 ?
Sr1   OI    2.433(5)          . ?
Sr1   OI    2.433(4)      3_665 ?
Sr1   OI    2.433(5)      5_565 ?
Sr1   OII   2.453(5)      2_554 ?
Sr1   OII   2.453(6)      4_664 ?
Sr1   OII   2.453(4)      6_564 ?
Sr2   OIII  2.504(5)          . ?
Sr2   OIII  2.346(4)      6_555 ?
Sr2   OIII  2.346(4)      9_555 ?
Sr2   OIII  2.504(5)     10_555 ?
Sr2   OI    2.712(7)      5_555 ?
Sr2   OII   2.379(6)      3_655 ?
Sr2   OH    2.386(4)          . ?
Sr2   OH    2.386(4)      8_555 ?
P     OIII  1.543(4)          . ?
P     OIII  1.543(4)     10_555 ?
P     OI    1.491(8)          . ?
P     OII   1.533(6)          . ?
OI    OIII  2.504(7)          . ?
OI    OIII  2.504(7)     10_555 ?
OI    Ca1   2.433(5)          . ?
OI    Ca1   2.433(5)      8_565 ?
OI    Ca2   2.712(5)      3_555 ?
OI    Sr1   2.433(5)          . ?
OI    Sr1   2.433(5)      8_565 ?
OI    Sr2   2.712(5)      3_555 ?
OI    P     1.491(8)          . ?
OI    OI    2.984(7)      3_665 ?
OI    OI    2.984(10)     5_565 ?
OI    OII   2.505(10)         . ?
OII   OIII  2.497(5)          . ?
OII   OIII  2.979(6)      5_665 ?
OII   OIII  2.979(6)      8_665 ?
OII   OIII  2.497(5)     10_555 ?
OII   Ca1   2.453(6)      2_655 ?
OII   Ca1   2.453(6)      7_665 ?
OII   Ca2   2.379(6)      5_665 ?
OII   Sr1   2.453(6)      2_655 ?
OII   Sr1   2.453(6)      7_665 ?
OII   Sr2   2.379(6)      5_665 ?
OII   P     1.533(6)          . ?
OII   OI    2.505(10)         . ?
OH    Ca2   2.386(4)          . ?
OH    Ca2   2.386(4)      3_555 ?
OH    Ca2   2.386(3)      5_555 ?
OH    Sr2   2.386(4)          . ?
OH    Sr2   2.386(4)      3_555 ?
OH    Sr2   2.386(3)      5_555 ?
OH    OH    2.650(14)     7_555 ?
OH    OH    0.795(14)     8_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
OIII OIII  Ca1  100.2(2)      10_555    7_665 ?
OIII OIII  Ca2  60.7(2)       10_555        . ?
OIII OIII  Ca2  161.0(2)      10_555    2_554 ?
OIII OIII  Sr1  100.2(2)      10_555    9_555 ?
OIII OIII  Sr2  60.7(2)       10_555   10_555 ?
OIII OIII  Sr2  161.0(2)      10_555   11_555 ?
OIII OIII   P   37.4(2)       10_555   10_555 ?
OIII OIII  OI   60.7(3)       10_555        . ?
OIII OIII  OII  60.6(2)       10_555        . ?
OIII OIII  OII  65.7(3)       10_555    3_655 ?
 Ca1 OIII  Ca2  98.09(17)      7_665        . ?
 Ca1 OIII  Ca2  98.68(17)      7_665    2_554 ?
 Ca1 OIII  Sr2  98.09(17)      7_665   10_555 ?
 Ca1 OIII  Sr2  98.68(17)      7_665   11_555 ?
 Ca1 OIII   P   89.4(2)        7_665        . ?
 Ca1 OIII  OI   111.1(3)       7_665        . ?
 Ca1 OIII  OII  54.20(20)      7_665        . ?
 Ca1 OIII  OII  49.8(2)        7_665    3_655 ?
 Ca2 OIII  Ca2  118.6(2)           .        . ?
 Ca2 OIII  Sr1  98.09(17)          .    9_555 ?
 Ca2 OIII  Sr2  118.6(2)           .   10_555 ?
 Ca2 OIII   P   97.5(3)            .        . ?
 Ca2 OIII  OI   117.7(3)           .        . ?
 Ca2 OIII  OII  105.6(3)           .        . ?
 Ca2 OIII  OII  50.5(2)            .    3_655 ?
 Ca2 OIII  Sr1  98.68(17)     11_555    9_555 ?
 Ca2 OIII  Sr2  118.6(2)      11_555   11_555 ?
 Ca2 OIII   P   141.09(19)    11_555        . ?
 Ca2 OIII  OI   110.0(2)      11_555        . ?
 Ca2 OIII  OII  131.6(2)      11_555        . ?
 Ca2 OIII  OII  130.2(3)      11_555    3_655 ?
 Sr1 OIII  Sr2  98.09(17)      9_555   10_555 ?
 Sr1 OIII  Sr2  98.68(17)      9_555   11_555 ?
 Sr1 OIII   P   89.4(2)        9_555        . ?
 Sr1 OIII  OI   111.1(3)       9_555        . ?
 Sr1 OIII  OII  54.20(20)      9_555        . ?
 Sr1 OIII  OII  49.8(2)        9_555    3_655 ?
 Sr2 OIII  Sr2  118.6(2)      10_555   11_555 ?
 Sr2 OIII   P   97.5(3)       10_555        . ?
 Sr2 OIII  OI   117.7(3)      10_555        . ?
 Sr2 OIII  OII  105.6(3)      10_555        . ?
 Sr2 OIII  OII  50.5(2)       10_555    3_655 ?
 Sr2 OIII   P   141.09(19)     2_554   10_555 ?
 Sr2 OIII  OI   110.0(2)       2_554        . ?
 Sr2 OIII  OII  131.6(2)       2_554        . ?
 Sr2 OIII  OII  130.2(3)       2_554    3_655 ?
  P  OIII  OI   33.7(3)            .        . ?
  P  OIII  OII  35.6(2)            .        . ?
  P  OIII  OII  83.2(4)            .    3_655 ?
 OI  OIII  OII  60.1(3)       10_555       . ?
 OI  OIII  OII  116.9(5)      10_555    3_655 ?
 OII OIII  OII  66.2(3)       10_555    3_655 ?
OIII  Ca1 OIII  117.0(3)       7_665    7_665 ?
OIII  Ca1 OIII  117.0(2)       7_665    9_565 ?
OIII  Ca1  OI   86.0(2)        7_665        . ?
OIII  Ca1  OI   69.0(2)        7_665    3_665 ?
OIII  Ca1  OI   143.3(3)       7_665    5_565 ?
OIII  Ca1  OII  124.5(3)       7_665    2_554 ?
OIII  Ca1  OII  55.7(2)        7_665    4_664 ?
OIII  Ca1  OII  68.0(3)        7_665    9_565 ?
OIII  Ca1 OIII  117.0(3)       7_665   11_555 ?
OIII  Ca1  OI   143.3(4)       9_565        . ?
OIII  Ca1  OI   86.0(3)        9_565    3_665 ?
OIII  Ca1  OI   69.0(2)        9_565    5_565 ?
OIII  Ca1  OII  68.0(2)        9_565    2_554 ?
OIII  Ca1  OII  124.5(4)       9_565    4_664 ?
OIII  Ca1  OII  55.7(2)        9_565    6_564 ?
OIII  Ca1  OI   68.98(18)     11_555        . ?
OIII  Ca1  OI   143.3(2)      11_555    3_665 ?
OIII  Ca1  OI   86.0(2)       11_555    5_565 ?
OIII  Ca1  OII  55.7(2)       11_555    2_554 ?
OIII  Ca1  OII  68.0(2)       11_555    4_664 ?
OIII  Ca1  OII  124.5(3)      11_555    6_564 ?
 OI   Ca1  OI   75.7(2)       10_555    3_665 ?
 OI   Ca1  OI   75.7(3)       10_555    5_565 ?
 OI   Ca1  OII  124.0(3)      10_555    2_554 ?
 OI   Ca1  OII  91.93(19)     10_555    4_664 ?
 OI   Ca1  OII  153.9(3)      10_555    6_564 ?
 OI   Ca1  OI   75.7(3)       12_665    5_565 ?
 OI   Ca1  OII  153.9(3)      12_665    2_554 ?
 OI   Ca1  OII  124.0(3)      12_665    4_664 ?
 OI   Ca1  OII  91.94(15)     12_665    6_564 ?
 OI   Ca1  OII  91.94(18)      8_565    2_554 ?
 OI   Ca1  OII  153.9(4)       8_565    4_664 ?
 OI   Ca1  OII  124.0(2)       8_565    6_564 ?
 OII  Ca1  OII  75.9(4)       11_555    4_664 ?
 OII  Ca1  OII  75.9(2)       11_555    6_564 ?
 OII  Ca1  OII  75.9(3)        7_665    6_564 ?
OIII  Ca2 OIII  135.7(3)           .    6_555 ?
OIII  Ca2 OIII  77.9(2)            .    9_555 ?
OIII  Ca2 OIII  58.6(2)            .   10_555 ?
OIII  Ca2  OI   150.4(4)           .    5_555 ?
OIII  Ca2  OII  75.2(3)            .    3_655 ?
OIII  Ca2  OH   75.68(20)          .        . ?
OIII  Ca2  OH   85.2(2)            .    8_555 ?
OIII  Ca2 OIII  142.1(3)       6_555    9_555 ?
OIII  Ca2 OIII  77.9(2)        6_555   10_555 ?
OIII  Ca2  OI   72.5(2)        6_555    5_555 ?
OIII  Ca2  OII  86.8(2)        6_555    3_655 ?
OIII  Ca2  OH   110.8(3)       6_555        . ?
OIII  Ca2  OH   92.3(3)        6_555    8_555 ?
OIII  Ca2 OIII  135.7(3)       9_555   10_555 ?
OIII  Ca2  OI   72.5(2)        9_555    5_555 ?
OIII  Ca2  OII  86.8(2)        9_555    3_655 ?
OIII  Ca2  OH   92.3(3)        9_555        . ?
OIII  Ca2  OH   110.8(3)       9_555    8_555 ?
OIII  Ca2  OI   150.4(4)      10_555    5_555 ?
OIII  Ca2  OII  75.2(3)       10_555    3_655 ?
OIII  Ca2  OH   85.2(2)       10_555        . ?
OIII  Ca2  OH   75.68(20)     10_555    8_555 ?
 OI   Ca2  OII  102.9(3)       5_555    3_655 ?
 OI   Ca2  OH   105.1(3)       5_555        . ?
 OI   Ca2  OH   105.1(3)       5_555    8_555 ?
 OII  Ca2  OH   150.3(4)      12_655        . ?
 OII  Ca2  OH   150.3(4)      12_655    8_555 ?
 OH   Ca2  OH   19.18(17)      5_555    8_555 ?
OIII  Sr1 OIII  117.0(3)       7_665    7_665 ?
OIII  Sr1 OIII  117.0(2)       7_665    9_565 ?
OIII  Sr1  OI   86.0(2)        7_665        . ?
OIII  Sr1  OI   69.0(2)        7_665    3_665 ?
OIII  Sr1  OI   143.3(3)       7_665    5_565 ?
OIII  Sr1  OII  124.5(3)       7_665    2_554 ?
OIII  Sr1  OII  55.7(2)        7_665    4_664 ?
OIII  Sr1  OII  68.0(3)        7_665    6_564 ?
OIII  Sr1 OIII  117.0(3)       9_565   11_555 ?
OIII  Sr1  OI   143.3(4)       9_565        . ?
OIII  Sr1  OI   86.0(3)        9_565    3_665 ?
OIII  Sr1  OI   69.0(2)        9_565    5_565 ?
OIII  Sr1  OII  68.0(2)        9_565    2_554 ?
OIII  Sr1  OII  124.5(4)       9_565    4_664 ?
OIII  Sr1  OII  55.7(2)        9_565    6_564 ?
OIII  Sr1  OI   68.98(18)     11_555        . ?
OIII  Sr1  OI   143.3(2)      11_555    3_665 ?
OIII  Sr1  OI   86.0(2)       11_555    5_565 ?
OIII  Sr1  OII  55.7(2)       11_555    2_554 ?
OIII  Sr1  OII  68.0(2)       11_555    4_664 ?
OIII  Sr1  OII  124.5(3)      11_555    6_564 ?
 OI   Sr1  OI   75.7(2)            .    3_665 ?
 OI   Sr1  OI   75.7(3)            .    5_565 ?
 OI   Sr1  OII  124.0(3)           .    2_554 ?
 OI   Sr1  OII  91.93(19)          .    4_664 ?
 OI   Sr1  OII  153.9(3)           .    6_564 ?
 OI   Sr1  OI   75.7(3)       12_665    5_565 ?
 OI   Sr1  OII  153.9(3)      12_665    2_554 ?
 OI   Sr1  OII  124.0(3)      12_665    4_664 ?
 OI   Sr1  OII  91.94(15)     12_665    6_564 ?
 OI   Sr1  OII  91.94(18)      8_565    2_554 ?
 OI   Sr1  OII  153.9(4)       8_565    4_664 ?
 OI   Sr1  OII  124.0(2)       8_565    6_564 ?
 OII  Sr1  OII  75.9(4)       11_555    4_664 ?
 OII  Sr1  OII  75.9(2)       11_555    6_564 ?
 OII  Sr1  OII  75.9(3)        7_665    6_564 ?
OIII  Sr2 OIII  135.7(3)           .    6_555 ?
OIII  Sr2 OIII  77.9(2)            .    9_555 ?
OIII  Sr2 OIII  58.6(2)            .   10_555 ?
OIII  Sr2  OI   150.4(4)           .    5_555 ?
OIII  Sr2  OII  75.2(3)            .    3_655 ?
OIII  Sr2  OH   75.68(20)          .        . ?
OIII  Sr2  OH   85.2(2)            .    8_555 ?
OIII  Sr2 OIII  142.1(3)       6_555    9_555 ?
OIII  Sr2 OIII  77.9(2)        6_555   10_555 ?
OIII  Sr2  OI   72.5(2)        6_555    5_555 ?
OIII  Sr2  OII  86.8(2)        6_555    3_655 ?
OIII  Sr2  OH   110.8(3)       6_555        . ?
OIII  Sr2  OH   92.3(3)        6_555    8_555 ?
OIII  Sr2 OIII  135.7(3)       9_555   10_555 ?
OIII  Sr2  OI   72.5(2)        9_555    5_555 ?
OIII  Sr2  OII  86.8(2)        9_555    3_655 ?
OIII  Sr2  OH   92.3(3)        9_555        . ?
OIII  Sr2  OH   110.8(3)       9_555    8_555 ?
OIII  Sr2  OI   150.4(4)      10_555    5_555 ?
OIII  Sr2  OII  75.2(3)       10_555    3_655 ?
OIII  Sr2  OH   85.2(2)       10_555        . ?
OIII  Sr2  OH   75.68(20)     10_555    8_555 ?
 OI   Sr2  OII  102.9(3)       5_555    3_655 ?
 OI   Sr2  OH   105.1(3)       5_555        . ?
 OI   Sr2  OH   105.1(3)       5_555    8_555 ?
 OII  Sr2  OH   150.3(4)      12_655        . ?
 OII  Sr2  OH   150.3(4)      12_655    8_555 ?
 OH   Sr2  OH   19.18(17)      5_555    8_555 ?
OIII   P  OIII  105.2(4)           .   10_555 ?
OIII   P   OI   111.2(6)           .        . ?
OIII   P   OII  108.6(4)           .        . ?
OIII   P   OI   111.2(6)      10_555        . ?
OIII   P   OII  108.6(4)      10_555        . ?
 OI    P   OII  111.9(7)      10_555        . ?
OIII  OI  OIII  58.6(3)            .   10_555 ?
OIII  OI   Ca1  105.7(3)           .        . ?
OIII  OI   Ca1  164.3(3)           .    8_565 ?
OIII  OI   Ca2  79.6(3)            .    3_555 ?
OIII  OI   Sr1  105.7(3)           .        . ?
OIII  OI   Sr1  164.3(3)           .    8_565 ?
OIII  OI   Sr2  79.6(3)            .    3_555 ?
OIII  OI    P   35.1(4)            .   10_555 ?
OIII  OI   OI   137.3(4)           .    3_665 ?
OIII  OI   OI   140.7(4)           .    5_565 ?
OIII  OI   OII  59.8(3)            .        . ?
OIII  OI   Ca1  164.3(3)      10_555        . ?
OIII  OI   Ca1  105.7(3)      10_555    8_565 ?
OIII  OI   Ca2  79.6(3)       10_555    3_555 ?
OIII  OI   Sr1  164.3(3)      10_555        . ?
OIII  OI   Sr1  105.7(3)      10_555    8_565 ?
OIII  OI   Sr2  79.6(3)       10_555    3_555 ?
OIII  OI    P   35.1(4)       10_555        . ?
OIII  OI   OI   137.3(4)      10_555    3_665 ?
OIII  OI   OI   140.7(4)      10_555    5_565 ?
OIII  OI   OII  59.8(3)       10_555        . ?
 Ca1  OI   Ca1  89.8(2)            .    8_565 ?
 Ca1  OI   Ca2  100.18(19)         .    3_555 ?
 Ca1  OI   Sr1  89.8(2)            .    8_565 ?
 Ca1  OI   Sr2  100.18(19)         .    3_555 ?
 Ca1  OI    P   130.8(4)           .        . ?
 Ca1  OI   OI   52.17(19)          .    3_665 ?
 Ca1  OI   OI   52.2(2)            .    5_565 ?
 Ca1  OI   OII  112.5(4)           .        . ?
 Ca1  OI   Ca2  100.18(19)     3_665    3_555 ?
 Ca1  OI   Sr1  89.8(2)        3_665    8_565 ?
 Ca1  OI   Sr2  100.18(19)     3_665    3_555 ?
 Ca1  OI    P   130.8(4)       3_665        . ?
 Ca1  OI   OI   52.17(19)      3_665    3_665 ?
 Ca1  OI   OI   52.2(2)        3_665    5_565 ?
 Ca1  OI   OII  112.5(4)       3_665        . ?
 Ca2  OI   Sr1  100.18(19)     3_555        . ?
 Ca2  OI   Sr1  100.18(19)     3_555    8_565 ?
 Ca2  OI    P   98.2(4)        3_555        . ?
 Ca2  OI   OI   134.5(2)       3_555    3_665 ?
 Ca2  OI   OI   74.5(3)        3_555    5_565 ?
 Ca2  OI   OII  132.8(4)       3_555        . ?
 Sr1  OI   Sr1  89.8(2)        5_565    8_565 ?
 Sr1  OI   Sr2  100.18(19)     5_565    3_555 ?
 Sr1  OI    P   130.8(4)       5_565        . ?
 Sr1  OI   OI   52.17(19)      5_565    3_665 ?
 Sr1  OI   OI   52.2(2)        5_565    5_565 ?
 Sr1  OI   OII  112.5(4)       5_565        . ?
 Sr1  OI   Sr2  100.18(19)    10_555    3_555 ?
 Sr1  OI    P   130.8(4)      10_555        . ?
 Sr1  OI   OI   52.17(19)     10_555    3_665 ?
 Sr1  OI   OI   52.2(2)       10_555    5_565 ?
 Sr1  OI   OII  112.5(4)      10_555        . ?
 Sr2  OI    P   98.2(4)       12_555        . ?
 Sr2  OI   OI   134.5(2)      12_555    3_665 ?
 Sr2  OI   OI   74.5(3)       12_555    5_565 ?
 Sr2  OI   OII  132.8(4)      12_555        . ?
  P   OI   OI   127.3(5)      10_555    3_665 ?
  P   OI   OI   172.7(6)      10_555    5_565 ?
  P   OI   OII  34.6(4)       10_555        . ?
 OI   OI   OI   60.0(3)        3_665    5_565 ?
 OI   OI   OII  92.7(4)        3_665        . ?
 OI   OI   OII  152.7(5)       5_565        . ?
OIII  OII OIII  124.4(3)           .    5_665 ?
OIII  OII OIII  165.5(3)           .    8_665 ?
OIII  OII OIII  58.8(2)            .   10_555 ?
OIII  OII  Ca1  110.6(3)           .    2_655 ?
OIII  OII  Ca1  70.1(2)            .    7_665 ?
OIII  OII  Ca2  135.5(3)           .    5_665 ?
OIII  OII  Sr1  110.6(3)           .    2_655 ?
OIII  OII  Sr1  70.1(2)            .    7_665 ?
OIII  OII  Sr2  135.5(3)           .    5_665 ?
OIII  OII   P   35.9(3)            .        . ?
OIII  OII  OI   60.1(3)            .        . ?
OIII  OII OIII  48.58(18)      5_665    8_665 ?
OIII  OII OIII  165.5(3)       5_665   10_555 ?
OIII  OII  Ca1  96.5(2)        5_665    2_655 ?
OIII  OII  Ca1  62.3(2)        5_665    7_665 ?
OIII  OII  Ca2  54.3(2)        5_665    5_665 ?
OIII  OII  Sr1  96.5(2)        5_665    2_655 ?
OIII  OII  Sr1  62.3(2)        5_665    7_665 ?
OIII  OII  Sr2  54.3(2)        5_665    5_665 ?
OIII  OII   P   155.0(4)       5_665        . ?
OIII  OII  OI   134.4(4)       5_665        . ?
OIII  OII OIII  124.4(3)       8_665   10_555 ?
OIII  OII  Ca1  62.3(2)        8_665    2_655 ?
OIII  OII  Ca1  96.5(2)        8_665    7_665 ?
OIII  OII  Ca2  54.3(2)        8_665    5_665 ?
OIII  OII  Sr1  62.3(2)        8_665    2_655 ?
OIII  OII  Sr1  96.5(2)        8_665    7_665 ?
OIII  OII  Sr2  54.3(2)        8_665    5_665 ?
OIII  OII   P   155.0(4)       8_665        . ?
OIII  OII  OI   134.4(4)       8_665        . ?
OIII  OII  Ca1  70.1(2)       10_555    2_655 ?
OIII  OII  Ca1  110.6(3)      10_555    7_665 ?
OIII  OII  Ca2  135.5(3)      10_555    5_665 ?
OIII  OII  Sr1  70.1(2)       10_555    2_655 ?
OIII  OII  Sr1  110.6(3)      10_555    7_665 ?
OIII  OII  Sr2  135.5(3)      10_555    5_665 ?
OIII  OII   P   35.9(3)       10_555        . ?
OIII  OII  OI   60.1(3)       10_555        . ?
 Ca1  OII  Ca1  89.5(3)        6_555    7_665 ?
 Ca1  OII  Ca2  113.7(3)       6_555    5_665 ?
 Ca1  OII  Sr1  89.5(3)        6_555    7_665 ?
 Ca1  OII  Sr2  113.7(3)       6_555    5_665 ?
 Ca1  OII   P   105.5(3)       6_555        . ?
 Ca1  OII  OI   125.9(4)       6_555        . ?
 Ca1  OII  Ca2  113.7(3)       4_665    5_665 ?
 Ca1  OII  Sr1  89.5(3)        4_665    7_665 ?
 Ca1  OII  Sr2  113.7(3)       4_665    5_665 ?
 Ca1  OII   P   105.5(3)       4_665        . ?
 Ca1  OII  OI   125.9(4)       4_665        . ?
 Ca2  OII  Sr1  113.7(3)       5_665    2_655 ?
 Ca2  OII  Sr1  113.7(3)       5_665    7_665 ?
 Ca2  OII   P   123.5(3)       5_665        . ?
 Ca2  OII  OI   90.0(3)        5_665        . ?
 Sr1  OII  Sr1  89.5(3)        2_655    7_665 ?
 Sr1  OII  Sr2  113.7(3)       2_655    5_665 ?
 Sr1  OII   P   105.5(3)       2_655        . ?
 Sr1  OII  OI   125.9(4)       2_655        . ?
 Sr1  OII  Sr2  113.7(3)       7_665    5_665 ?
 Sr1  OII   P   105.5(3)       7_665        . ?
 Sr1  OII  OI   125.9(4)       7_665        . ?
 Sr2  OII   P   123.5(3)       8_665        . ?
 Sr2  OII  OI   90.0(3)        8_665        . ?
  P   OII  OI   33.5(4)       10_555        . ?
 Ca2  OH   Ca2  117.3(3)           .    5_555 ?
 Ca2  OH   Ca2  117.28(18)         .    3_555 ?
 Ca2  OH   Sr2  117.3(3)           .    5_555 ?
 Ca2  OH   Sr2  117.28(18)         .    3_555 ?
 Ca2  OH   OH   99.6(4)            .    7_555 ?
 Ca2  OH   OH   80.4(10)           .    8_556 ?
 Ca2  OH   Ca2  117.3(2)      12_555    3_555 ?
 Ca2  OH   Sr2  117.3(3)      12_555    3_555 ?
 Ca2  OH   Sr2  117.3(2)      12_555    5_555 ?
 Ca2  OH   OH   99.6(4)       12_555    7_555 ?
 Ca2  OH   OH   80.4(10)      12_555    3_555 ?
 Ca2  OH   Sr2  117.28(18)     3_555    5_555 ?
 Ca2  OH   Sr2  117.3(2)       3_555    5_555 ?
 Ca2  OH   OH   99.6(4)        3_555    7_555 ?
 Ca2  OH   OH   80.4(10)       3_555    8_556 ?
 Sr2  OH   Sr2  117.3(3)      10_555    3_555 ?
 Sr2  OH   Sr2  117.28(18)    10_555    5_555 ?
 Sr2  OH   OH   99.6(4)       10_555    7_555 ?
 Sr2  OH   OH   80.4(10)      10_555    8_556 ?
 Sr2  OH   Sr2  117.3(2)       5_555    5_555 ?
 Sr2  OH   OH   99.6(4)        5_555    7_555 ?
 Sr2  OH   OH   80.4(10)       5_555    8_556 ?
 Sr2  OH   OH   99.6(4)        8_555    7_555 ?
 Sr2  OH   OH   80.4(10)       8_555    8_556 ?
 OH   OH   OH   180.0(16)      7_555    8_556 ?

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

# 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              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
