##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      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
; 'CPO-27-Ni'
;
_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_CPO-27-Ni                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''C4 H Ni O3''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          155.75
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products 
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7906(16)
_cell_length_b                       25.7906(16)
_cell_length_c                       6.7513(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3889.0(4)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1824
_pd_meas_2theta_range_min         5.06627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.4253
_pd_proc_ls_prof_wR_factor               3.0827
_pd_proc_ls_prof_wR_expected             2.2753
 
#  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               10.4156
_pd_proc_ls_prof_cwR_factor               9.8091
_pd_proc_ls_prof_cwR_expected             7.2402
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.8355
_pd_proc_ls_prof_echi2                1.8355
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.6811
_refine_ls_number_reflns                  1074
_refine_ls_number_parameters                52
_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                5.0810
_pd_proc_2theta_range_max              141.8057
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9542(2)  0.6383(3)  0.0202(8)  0.0076(15)  1.00000 Uiso Ni  
 C1  0.9123(4)  0.6540(4)  0.4058(12)  0.0074(12)  1.00000 Uiso C   
 C2  0.8752(4)  0.6625(4)  0.5408(12)  0.0074(12)  1.00000 Uiso C   
 C3  0.9875(4)  0.5444(4)  0.0764(12)  0.0074(12)  1.00000 Uiso C   
 C4  0.9829(4)  0.4977(4)  0.2012(13)  0.0074(12)  1.00000 Uiso C   
 H5  0.9716(9)  0.4947(9)  0.342(3)  0.031(5)  1.00000 Uiso H   
 O1  0.8973(5)  0.6359(5)  0.2282(15)  0.013(9)  1.00000 Uiso O   
 O2  1.0018(4)  0.6346(5) -0.2014(16)  0.013(9)  1.00000 Uiso O   
 O3  0.9758(5)  0.5839(5)  0.1679(16)  0.013(9)  1.00000 Uiso O   
 
#===END  
#=============================================================================
# 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_CPO-27-Ni+0p5O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''(C4 H Ni O3), 0.5 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          171.74
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7832(3)
_cell_length_b                       25.7832(3)
_cell_length_c                       6.76667(14)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3895.64(11)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1824
_pd_meas_2theta_range_min         5.06627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.1222
_pd_proc_ls_prof_wR_factor               2.6892
_pd_proc_ls_prof_wR_expected             1.8970
 
#  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                9.1666
_pd_proc_ls_prof_cwR_factor               8.5879
_pd_proc_ls_prof_cwR_expected             6.0581
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.0096
_pd_proc_ls_prof_echi2                2.0096
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.4760
_refine_ls_number_reflns                  1075
_refine_ls_number_parameters                66
_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                5.0810
_pd_proc_2theta_range_max              141.8057
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9534(2)  0.6373(3)  0.0201(8)  0.0099(16)  1.00000 Uiso Ni  
 C1  0.9125(4)  0.6525(4)  0.4069(12)  0.0073(11)  1.00000 Uiso C   
 C2  0.8745(4)  0.6607(4)  0.5416(12)  0.0073(11)  1.00000 Uiso C   
 C3  0.9890(4)  0.5456(4)  0.0784(12)  0.0073(11)  1.00000 Uiso C   
 C4  0.9828(4)  0.4972(4)  0.1976(12)  0.0073(11)  1.00000 Uiso C   
 H5  0.9692(8)  0.4935(9)  0.343(3)  0.024(4)  1.00000 Uiso H   
 O1  0.8975(5)  0.6340(5)  0.2273(13)  0.009(8)  1.00000 Uiso O   
 O2  1.0069(4)  0.6376(5) -0.1928(14)  0.009(8)  1.00000 Uiso O   
 O3  0.9761(4)  0.5838(4)  0.1671(16)  0.009(8)  1.00000 Uiso O   
 O4  0.2198(8)  0.0479(12)  0.445(3)  0.048(7)  0.707(17) Uani O   
 O5  0.2246(17)  0.0107(14)  0.434(4)  0.17(2)  0.707(17) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.00101  0.14(2)  0.00002  0.014(12)  0.005(7) -0.017(11)  O   
 O5  0.24(4)  0.16(3)  0.10705  0.20(3) -0.070(19) -0.101(16)  O   
 
#===END 
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Ni+1O2'
;
_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_CPO-27-Ni+1O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''(C4 H Ni O3), 1 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          187.74
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7665(3)
_cell_length_b                       25.7665(3)
_cell_length_c                       6.77261(16)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3894.03(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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1826
_pd_meas_2theta_range_min         4.91627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.4073
_pd_proc_ls_prof_wR_factor               3.0262
_pd_proc_ls_prof_wR_expected             2.0402
 
#  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               10.0535
_pd_proc_ls_prof_cwR_factor               9.5172
_pd_proc_ls_prof_cwR_expected             6.4163
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.2001
_pd_proc_ls_prof_echi2                2.2001
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.9837
_refine_ls_number_reflns                  1078
_refine_ls_number_parameters                69
_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                4.9310
_pd_proc_2theta_range_max              141.8057
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9524(3)  0.6362(3)  0.0212(9)  0.0118(18)  1.00000 Uiso Ni  
 C1  0.9124(5)  0.6518(4)  0.4079(12)  0.0061(13)  1.00000 Uiso C   
 C2  0.8747(4)  0.6604(4)  0.5406(13)  0.0061(13)  1.00000 Uiso C   
 C3  0.9888(4)  0.5447(4)  0.0784(13)  0.0061(13)  1.00000 Uiso C   
 C4  0.9830(4)  0.4984(4)  0.1965(13)  0.0061(13)  1.00000 Uiso C   
 H5  0.9703(10)  0.4924(10)  0.351(3)  0.028(5)  1.00000 Uiso H   
 O1  0.8974(5)  0.6336(5)  0.2274(14)  0.007(8)  1.00000 Uiso O   
 O2  1.0095(4)  0.6395(5) -0.1876(15)  0.007(8)  1.00000 Uiso O   
 O3  0.9765(5)  0.5838(5)  0.1680(17)  0.007(8)  1.00000 Uiso O   
 O4  0.2174(7)  0.0516(7)  0.4394(18)  0.040(11)  1.007(18) Uani O   
 O5  0.2192(10)  0.0081(8)  0.432(2)  0.091(16)  1.007(18) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.041(11)  0.068(13)  0.010(8)  0.026(11) -0.005(6) -0.021(7)  O   
 O5  0.112(18)  0.080(14)  0.081(15)  0.102(15) -0.033(11) -0.052(11)  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Ni+1.8O2'
;
_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_CPO-27-Ni+1p8O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''(C4 H Ni O3), 1.8 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          213.34
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7494(3)
_cell_length_b                       25.7494(3)
_cell_length_c                       6.79257(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3900.31(9)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1826
_pd_meas_2theta_range_min         4.91627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.1694
_pd_proc_ls_prof_wR_factor               2.7358
_pd_proc_ls_prof_wR_expected             1.7335
 
#  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                9.3185
_pd_proc_ls_prof_cwR_factor               9.1699
_pd_proc_ls_prof_cwR_expected             5.8106
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.4905
_pd_proc_ls_prof_echi2                2.4905
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.9686
_refine_ls_number_reflns                  1075
_refine_ls_number_parameters                78
_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                4.9310
_pd_proc_2theta_range_max              141.8057
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9532(2)  0.6361(3)  0.0226(8)  0.0069(15)  1.00000 Uiso Ni  
 C1  0.9136(4)  0.6526(4)  0.4053(10)  0.0058(11)  1.00000 Uiso C   
 C2  0.8762(4)  0.6614(4)  0.5401(13)  0.0058(11)  1.00000 Uiso C   
 C3  0.9895(4)  0.5465(4)  0.0774(13)  0.0058(11)  1.00000 Uiso C   
 C4  0.9826(4)  0.4960(4)  0.1925(11)  0.0058(11)  1.00000 Uiso C   
 H5  0.9735(8)  0.4970(8)  0.353(2)  0.014(4)  1.00000 Uiso H   
 O1  0.8999(4)  0.6374(5)  0.2332(13)  0.004(7)  1.00000 Uiso O   
 O2  1.0074(4)  0.6389(4) -0.1879(13)  0.004(7)  1.00000 Uiso O   
 O3  0.9792(5)  0.5854(4)  0.1694(15)  0.004(7)  1.00000 Uiso O   
 O4  0.2155(6)  0.0535(6)  0.4281(16)  0.039(8)  1.007(18) Uani O   
 O5  0.2234(6)  0.0135(5)  0.4266(15)  0.024(8)  1.007(18) Uani O   
 O6  0.5403(7)  0.8296(8)  0.849(2)  0.032(5)  0.806(16) Uiso O   
 O7  0.5156(9)  0.8342(9)  0.748(3)  0.061(7)  0.806(16) Uiso O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.061(9)  0.040(9)  0.015(7)  0.050(8)  0.014(6)  0.000(5)  O   
 O5  0.043(9)  0.022(8)  0.007(6)  0.028(7)  0.024(5)  0.008(5)  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Ni+2.8O2'
;
_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_CPO-27-Ni+2p8O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''(C4 H Ni O3), 2.8 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          245.34
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7340(3)
_cell_length_b                       25.7340(3)
_cell_length_c                       6.79130(12)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3894.91(9)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1826
_pd_meas_2theta_range_min         4.91627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.6382
_pd_proc_ls_prof_wR_factor               3.3214
_pd_proc_ls_prof_wR_expected             1.8362
 
#  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               13.0667
_pd_proc_ls_prof_cwR_factor              13.2116
_pd_proc_ls_prof_cwR_expected             7.3040
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.2718
_pd_proc_ls_prof_echi2                3.2718
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.8085
_refine_ls_number_reflns                  1073
_refine_ls_number_parameters                84
_refine_ls_number_restraints                 1
 
# 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                4.9310
_pd_proc_2theta_range_max              141.8057
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9534(3)  0.6358(3)  0.0231(9)  0.0091(17)  1.00000 Uiso Ni  
 C1  0.9134(5)  0.6530(4)  0.4075(12)  0.0075(14)  1.00000 Uiso C   
 C2  0.8755(4)  0.6610(4)  0.5452(15)  0.0075(14)  1.00000 Uiso C   
 C3  0.9899(4)  0.5470(5)  0.0827(15)  0.0075(14)  1.00000 Uiso C   
 C4  0.9821(5)  0.4966(5)  0.1935(14)  0.0075(14)  1.00000 Uiso C   
 H5  0.9682(10)  0.4957(10)  0.349(3)  0.022(5)  1.00000 Uiso H   
 O1  0.8987(5)  0.6355(5)  0.2319(15)  0.008(9)  1.00000 Uiso O   
 O2  1.0065(4)  0.6375(5) -0.1884(17)  0.008(9)  1.00000 Uiso O   
 O3  0.9798(5)  0.5849(5)  0.1669(17)  0.008(9)  1.00000 Uiso O   
 O4  0.2180(8)  0.0542(8)  0.425(2)  0.045(10)  1.00000 Uani O   
 O5  0.2233(6)  0.0117(5)  0.4279(17)  0.028(8)  1.00000 Uani O   
 O6  0.5411(10)  0.8274(10)  0.849(3)  0.051(7)  0.835(18) Uiso O   
 O7  0.5183(11)  0.8413(10)  0.770(4)  0.072(8)  0.835(18) Uiso O   
 O8  0.7119(16)  0.4148(11)  0.581(4)  0.12665  0.951(12) Uiso O   
 O9  0.7107(12)  0.4638(11)  0.618(4)  0.12665  0.951(12) Uiso O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.043(9)  0.070(13)  0.022(8)  0.042(10)  0.025(7) -0.006(8)  O   
 O5  0.055(10)  0.029(9)  0.000(6)  0.041(9)  0.026(6)  0.021(5)  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Ni+1N2'
;
_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_CPO-27-Ni+1N2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Ni
_chemical_formula_moiety          ''(C4 H Ni O3), 1 (N2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Ni O3'
_chemical_formula_weight          183.74
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Ni     1.03000 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
N      0.93600 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.7981(4)
_cell_length_b                       25.7981(4)
_cell_length_c                       6.79550(17)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3916.78(14)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1826
_pd_meas_2theta_range_min         4.91627
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.4982
_pd_proc_ls_prof_wR_factor               3.1928
_pd_proc_ls_prof_wR_expected             1.9770
 
#  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               10.1555
_pd_proc_ls_prof_cwR_factor              10.2399
_pd_proc_ls_prof_cwR_expected             6.3405
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.6082
_pd_proc_ls_prof_echi2                2.6082
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.6140
_refine_ls_number_reflns                  1084
_refine_ls_number_parameters                66
_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                4.9045
_pd_proc_2theta_range_max              141.7792
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Ni1  0.9523(3)  0.6364(3)  0.0210(9)  0.0127(17)  1.00000 Uiso Ni  
 C1  0.9127(5)  0.6521(4)  0.4050(13)  0.0070(10)  1.00000 Uiso C   
 C2  0.8745(5)  0.6606(4)  0.5446(14)  0.0070(10)  1.00000 Uiso C   
 C3  0.9861(5)  0.5431(4)  0.0800(14)  0.0070(10)  1.00000 Uiso C   
 C4  0.9822(5)  0.4968(4)  0.1947(14)  0.0070(10)  1.00000 Uiso C   
 H5  0.9709(12)  0.4953(11)  0.353(4)  0.035(6)  1.00000 Uiso H   
 O1  0.8971(5)  0.6362(6)  0.2255(15)  0.009(8)  1.00000 Uiso O   
 O2  1.0080(5)  0.6386(5) -0.1971(18)  0.009(8)  1.00000 Uiso O   
 O3  0.9760(5)  0.5831(5)  0.1682(18)  0.009(8)  1.00000 Uiso O   
 N1  0.1809(5)  0.0176(5)  0.4922(15)  0.040(8)  0.907(9) Uani N   
 N2  0.2201(4)  0.0180(4)  0.4342(13)  0.025(7)  0.907(9) Uani N   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 N1  0.038(8)  0.056(9)  0.026(6)  0.036(7) -0.012(6) -0.014(7)  N   
 N2  0.015(6)  0.051(8)  0.009(5)  0.025(7)  0.004(4)  0.000(5)  N   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Cu'
; 
_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_CPO-27-Cu    
 
#=============================================================================

# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Cu
_chemical_formula_moiety          'C4 H Cu O3'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Cu O3'
_chemical_formula_weight          160.60
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Cu     0.77180 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.888(3)
_cell_length_b                       25.888(3)
_cell_length_c                       6.2610(7)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3633.9(7)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1829
_pd_meas_2theta_range_min         4.69127
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.1651
_pd_proc_ls_prof_wR_factor               2.9047
_pd_proc_ls_prof_wR_expected             1.9968
 
#  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               13.5016
_pd_proc_ls_prof_cwR_factor              12.1385
_pd_proc_ls_prof_cwR_expected             8.3447
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.1160
_pd_proc_ls_prof_echi2                2.1160
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 8.5906
_refine_ls_number_reflns                   997
_refine_ls_number_parameters                53
_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                4.7271
_pd_proc_2theta_range_max              141.8268
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Cu  0.9467(4)  0.6286(5) -0.0108(17)  0.017(3)  1.00000 Uiso Cu  
 C1  0.9129(5)  0.6572(5)  0.3717(19)  0.0083(16)  1.00000 Uiso C   
 C2  0.8738(5)  0.6607(5)  0.5282(19)  0.0083(16)  1.00000 Uiso C   
 C3  0.9859(6)  0.5447(5)  0.0797(18)  0.0083(16)  1.00000 Uiso C   
 C4  0.9790(5)  0.4950(5)  0.2105(17)  0.0083(16)  1.00000 Uiso C   
 H5  0.9647(11)  0.4925(12)  0.375(4)  0.033(7)  1.00000 Uiso H   
 O1  0.8898(5)  0.6230(6)  0.2052(20)  0.001(2)  1.00000 Uiso O   
 O2  0.9792(6)  0.6161(6) -0.2692(19)  0.001(2)  1.00000 Uiso O   
 O3  0.9751(5)  0.5856(5)  0.1589(19)  0.001(2)  1.00000 Uiso O   
 
#===END 
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Cu+1O2'
;
_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_CPO-27-Cu+1O2    
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Cu
_chemical_formula_moiety          '(C4 H Cu O3) +1(O2))'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Cu O3'
_chemical_formula_weight          192.60
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Cu     0.77180 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.8625(5)
_cell_length_b                       25.8625(5)
_cell_length_c                       6.2597(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3625.98(16)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.79820
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         1829
_pd_meas_2theta_range_min         4.69127
_pd_meas_2theta_range_max         141.79100
_pd_meas_2theta_range_inc         0.075038
 
#=============================================================================
 
# 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                2.2938
_pd_proc_ls_prof_wR_factor               3.0624
_pd_proc_ls_prof_wR_expected             1.6853
 
#  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               15.1902
_pd_proc_ls_prof_cwR_factor              13.9138
_pd_proc_ls_prof_cwR_expected             7.6572
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.3018
_pd_proc_ls_prof_echi2                3.3018
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 9.7487
_refine_ls_number_reflns                   997
_refine_ls_number_parameters                65
_refine_ls_number_restraints                 2
 
# 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                4.7271
_pd_proc_2theta_range_max              141.8268
_pd_proc_2theta_range_inc              0.075038
_pd_proc_wavelength                    1.798200
 
_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
 Cu  0.9468(5)  0.6299(5) -0.0111(20)  0.022(4)  1.00000 Uiso Cu  
 C1  0.9149(5)  0.6577(5)  0.370(2)  0.0110(18)  1.00000 Uiso C   
 C2  0.8733(6)  0.6612(6)  0.525(2)  0.0110(18)  1.00000 Uiso C   
 C3  0.9877(6)  0.5458(6)  0.0916(19)  0.0110(18)  1.00000 Uiso C   
 C4  0.9809(5)  0.4973(5)  0.2109(19)  0.0110(18)  1.00000 Uiso C   
 H5  0.9689(11)  0.4904(13)  0.387(4)  0.03271  1.00000 Uiso H   
 O1  0.8886(6)  0.6220(6)  0.2073(20) -0.001(2)  1.00000 Uiso O   
 O2  0.9787(6)  0.6155(7) -0.2655(19) -0.001(2)  1.00000 Uiso O   
 O3  0.9789(6)  0.5863(6)  0.1543(19) -0.001(2)  1.00000 Uiso O   
 O4  0.198(3)  0.059(3)  0.481(8)  0.16(2)  0.68(3) Uiso O   
 O5  0.211(3)  0.036(3)  0.627(6)  0.16(2)  0.68(3) Uiso O   
 O6  0.515(5)  0.794(4)  0.849(14)  0.29(6)  0.61(4) Uiso O   
 O7  0.509(5)  0.831(4)  0.752(18)  0.29(6)  0.61(4) Uiso O   
 
#===END
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Mn'
;
_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_CPO-27-Mn    
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Mn
_chemical_formula_moiety          'C4 H Mn O3'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Mn O3'
_chemical_formula_weight          151.99
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Mn    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       26.29818
_cell_length_b                       26.29818
_cell_length_c                       7.05061
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         4222.88037
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           2.46040
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         878
_pd_meas_2theta_range_min         5.00000
_pd_meas_2theta_range_max         92.70000
_pd_meas_2theta_range_inc         0.100000
 
#=============================================================================
 
# 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                2.8187
_pd_proc_ls_prof_wR_factor               4.1432
_pd_proc_ls_prof_wR_expected             1.1943
 
#  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               10.6579
_pd_proc_ls_prof_cwR_factor              11.6660
_pd_proc_ls_prof_cwR_expected             3.3629
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                12.0343
_pd_proc_ls_prof_echi2               12.5313
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.7703
_refine_ls_number_reflns                   228
_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                5.0968
_pd_proc_2theta_range_max               92.7968
_pd_proc_2theta_range_inc              0.100000
_pd_proc_wavelength                    2.460399
 
_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
 Mn1  0.94981  0.64193  0.02600  0.01050  1.00000 Uiso Mn  
 C1  0.91054  0.65177  0.41526  0.00738  1.00000 Uiso C   
 C2  0.87172  0.65920  0.54827  0.00738  1.00000 Uiso C   
 C3  0.98887  0.54376  0.07769  0.00738  1.00000 Uiso C   
 C4  0.98199  0.49652  0.18907  0.00738  1.00000 Uiso C   
 H5  0.97096  0.49586  0.33987  0.02011  1.00000 Uiso H   
 O1  0.89708  0.63786  0.24210  0.00829  1.00000 Uiso O   
 O2  1.00676  0.63410 -0.19965  0.00777  1.00000 Uiso O   
 O3  0.97897  0.58441  0.14189  0.00710  1.00000 Uiso O   
 
#===END 
 
_publ_section_title
; 'CPO-27-Mn+1/3O2'
;
_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_CPO-27-Mn+0p33O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Mn
_chemical_formula_moiety          ''(C4 H Mn O3), 0.33 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Mn O3'
_chemical_formula_weight          162.55
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Mn    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       26.2793(8)
_cell_length_b                       26.2793(8)
_cell_length_c                       7.0669(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         4226.6(2)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           2.46040
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         878
_pd_meas_2theta_range_min         5.00000
_pd_meas_2theta_range_max         92.70000
_pd_meas_2theta_range_inc         0.100000
 
#=============================================================================
 
# 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                1.8022
_pd_proc_ls_prof_wR_factor               2.2074
_pd_proc_ls_prof_wR_expected             1.3185
 
#  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                6.8893
_pd_proc_ls_prof_cwR_factor               6.3542
_pd_proc_ls_prof_cwR_expected             3.7955
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.8027
_pd_proc_ls_prof_echi2                2.9052
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.0506
_refine_ls_number_reflns                   220
_refine_ls_number_parameters                35
_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                5.2327
_pd_proc_2theta_range_max               92.9327
_pd_proc_2theta_range_inc              0.100000
_pd_proc_wavelength                    2.460399
 
_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
 Mn1  0.9513(10)  0.6422(11)  0.035(3)  0.01050  1.00000 Uiso Mn  
 C1  0.9110(3)  0.6508(3)  0.4193(11)  0.00738  1.00000 Uiso C   
 C2  0.8722(3)  0.6583(3)  0.5523(11)  0.00738  1.00000 Uiso C   
 C3  0.9893(3)  0.5428(3)  0.0817(11)  0.00738  1.00000 Uiso C   
 C4  0.9824(3)  0.4956(3)  0.1931(11)  0.00738  1.00000 Uiso C   
 H5  0.9719(3)  0.4963(3)  0.3433(11)  0.02011  1.00000 Uiso H   
 O1  0.8951(6)  0.6365(6)  0.2481(17)  0.00829  1.00000 Uiso O   
 O2  1.0064(6)  0.6374(6) -0.1955(16)  0.00777  1.00000 Uiso O   
 O3  0.9772(6)  0.5830(6)  0.142(2)  0.00710  1.00000 Uiso O   
 O4  0.211(2)  0.0377(20)  0.423(7)  0.13624  0.357(10) Uani O   
 O5  0.212(3)  0.001(5)  0.523(17)  0.58937  0.357(10) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.27683  0.11388  0.01801 -0.01837  0.05565  0.04351  O   
 O5  0.03674  0.69955  1.03182  0.07924 -0.14650 -0.22236  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Mn+1O2'
;
_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_CPO-27-Mn+1O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Mn
_chemical_formula_moiety          ''(C4 H Mn O3), 1 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Mn O3'
_chemical_formula_weight          183.99
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Mn    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       26.2253(5)
_cell_length_b                       26.2253(5)
_cell_length_c                       7.0839(2)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         4219.30(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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           2.46040
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         878
_pd_meas_2theta_range_min         5.00000
_pd_meas_2theta_range_max         92.70000
_pd_meas_2theta_range_inc         0.100000
 
#=============================================================================
 
# 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                1.8580
_pd_proc_ls_prof_wR_factor               2.2914
_pd_proc_ls_prof_wR_expected             0.7271
 
#  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                6.8967
_pd_proc_ls_prof_cwR_factor               6.3723
_pd_proc_ls_prof_cwR_expected             2.0220
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 9.9315
_pd_proc_ls_prof_echi2               10.5025
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.7797
_refine_ls_number_reflns                   218
_refine_ls_number_parameters                38
_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                5.2327
_pd_proc_2theta_range_max               92.9327
_pd_proc_2theta_range_inc              0.100000
_pd_proc_wavelength                    2.460399
 
_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
 Mn1  0.9468(11)  0.6357(12)  0.030(4)  0.01050  1.00000 Uiso Mn  
 C1  0.9106(3)  0.6513(3)  0.4173(11)  0.00738  1.00000 Uiso C   
 C2  0.8718(3)  0.6587(3)  0.5503(11)  0.00738  1.00000 Uiso C   
 C3  0.9889(3)  0.5433(3)  0.0797(11)  0.00738  1.00000 Uiso C   
 C4  0.9820(3)  0.4961(3)  0.1911(11)  0.00738  1.00000 Uiso C   
 H5  0.9715(3)  0.4968(3)  0.3412(11)  0.02011  1.00000 Uiso H   
 O1  0.8963(6)  0.6355(7)  0.2546(18)  0.00829  1.00000 Uiso O   
 O2  1.0090(6)  0.6384(6) -0.1942(17)  0.00777  1.00000 Uiso O   
 O3  0.9756(6)  0.5827(7)  0.147(2)  0.00710  1.00000 Uiso O   
 O4  0.2159(11)  0.0317(9)  0.433(3)  0.076(15)  1.003(17) Uani O   
 O5  0.2092(15)  0.0161(19)  0.525(6)  0.67(7)  1.003(17) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.15(2)  0.06(2)  0.01810 -0.01829  0.05567  0.04352  O   
 O5  0.03658  1.05(12)  0.94(10)  0.07892 -0.14655 -0.22243  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Mn+2O2'
;
_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_CPO-27-Mn+2O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Mn
_chemical_formula_moiety          ''(C4 H Mn O3), 2 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Mn O3'
_chemical_formula_weight          215.99
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Mn    -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       26.2149(5)
_cell_length_b                       26.2149(5)
_cell_length_c                       7.09242(20)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         4221.05(16)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           2.46040
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         878
_pd_meas_2theta_range_min         5.00000
_pd_meas_2theta_range_max         92.70000
_pd_meas_2theta_range_inc         0.100000
 
#=============================================================================
 
# 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                1.6695
_pd_proc_ls_prof_wR_factor               2.1241
_pd_proc_ls_prof_wR_expected             1.2792
 
#  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                6.3320
_pd_proc_ls_prof_cwR_factor               6.1140
_pd_proc_ls_prof_cwR_expected             3.6821
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.7572
_pd_proc_ls_prof_echi2                2.8730
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 1.8169
_refine_ls_number_reflns                   218
_refine_ls_number_parameters                56
_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                5.2327
_pd_proc_2theta_range_max               92.9327
_pd_proc_2theta_range_inc              0.100000
_pd_proc_wavelength                    2.460399
 
_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
 Mn1  0.9362(16)  0.632(2)  0.044(6)  0.01050  1.00000 Uiso Mn  
 C1  0.9125(7)  0.6566(4)  0.4063(18)  0.00738  1.00000 Uiso C   
 C2  0.8737(7)  0.6640(4)  0.5394(18)  0.00738  1.00000 Uiso C   
 C3  0.9908(7)  0.5486(4)  0.0688(18)  0.00738  1.00000 Uiso C   
 C4  0.9840(7)  0.5013(4)  0.1802(18)  0.00738  1.00000 Uiso C   
 H5  0.9734(7)  0.5021(4)  0.3303(18)  0.02011  1.00000 Uiso H   
 O1  0.8901(8)  0.6282(11)  0.249(3)  0.00829  1.00000 Uiso O   
 O2  1.0111(10)  0.6305(10) -0.178(3)  0.00777  1.00000 Uiso O   
 O3  0.9778(7)  0.5853(9)  0.159(4)  0.00710  1.00000 Uiso O   
 O4  0.2109(20)  0.0189(10)  0.422(8)  0.05217  1.00000 Uani O   
 O5  0.0565(10) -0.160(2)  0.511(9)  0.19(6)  1.00000 Uani O   
 O6  0.7002(10)  0.5453(10)  0.184(3)  0.39(6)  0.86(5) Uani O   
 O7  0.6907(10)  0.5097(10)  0.062(3)  3.1(6)  0.86(5) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.04282  0.10262  0.01106 -0.04(4)  0.004(19) -0.15(4)  O   
 O5  0.08460  0.12(6)  0.36(13)  0.04(3)  0.02(6)  0.00(6)  O   
 O6  0.76(8)  0.34(5)  0.07(4)  0.55(6) -0.37(6) -0.24(4)  O   
 O7  0.01697  8.3(15)  0.91(15) -0.9(2)  0.34(7) -2.0(4)  O   
 
#===END 
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Co'
;
_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_CPO-27-Co                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Co
_chemical_formula_moiety          ''C4 H Co O3''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Co O3'
_chemical_formula_weight          155.99
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Co     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.98019(20)
_cell_length_b                       25.98019(20)
_cell_length_c                       6.81087(6)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3981.24(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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.88570
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         3220
_pd_meas_2theta_range_min         3.80000
_pd_meas_2theta_range_max         164.75000
_pd_meas_2theta_range_inc         0.050000
 
#=============================================================================
 
# 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                1.6748
_pd_proc_ls_prof_wR_factor               2.2003
_pd_proc_ls_prof_wR_expected             1.3337
 
#  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                5.9350
_pd_proc_ls_prof_cwR_factor               6.2204
_pd_proc_ls_prof_cwR_expected             3.7704
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.7218
_pd_proc_ls_prof_echi2                2.7218
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.5419
_refine_ls_number_reflns                  1075
_refine_ls_number_parameters                53
_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                3.6439
_pd_proc_2theta_range_max              164.5939
_pd_proc_2theta_range_inc              0.050000
_pd_proc_wavelength                    1.885700
 
_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
 Co1  0.9510(3)  0.6375(3)  0.0225(11)  0.0079(18)  1.00000 Uiso Co  
 C1  0.91266(13)  0.65187(12)  0.4077(4)  0.0069(3)  1.00000 Uiso C   
 C2  0.87372(12)  0.66085(12)  0.5429(4)  0.0069(3)  1.00000 Uiso C   
 C3  0.98932(12)  0.54508(13)  0.0759(4)  0.0069(3)  1.00000 Uiso C   
 C4  0.98342(12)  0.49824(13)  0.1957(4)  0.0069(3)  1.00000 Uiso C   
 H5  0.9708(3)  0.4961(3)  0.3432(10)  0.0248(14)  1.00000 Uiso H   
 O1  0.89542(15)  0.63437(17)  0.2339(4)  0.0084(4)  1.00000 Uiso O   
 O2  1.00428(14)  0.63459(16) -0.1980(5)  0.0084(4)  1.00000 Uiso O   
 O3  0.97740(16)  0.58549(15)  0.1595(5)  0.0084(4)  1.00000 Uiso O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Co+0.5O2'
;
_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_CPO-27-Co+0p5O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Co
_chemical_formula_moiety          ''(C4 H Co O3), 0.5 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Co O3'
_chemical_formula_weight          171.99
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products
 
loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Co     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.96065(10)
_cell_length_b                       25.96065(10)
_cell_length_c                       6.81972(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3980.41(4)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.88570
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         3220
_pd_meas_2theta_range_min         3.80000
_pd_meas_2theta_range_max         164.75000
_pd_meas_2theta_range_inc         0.050000
 
#=============================================================================
 
# 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                1.8590
_pd_proc_ls_prof_wR_factor               2.3766
_pd_proc_ls_prof_wR_expected             1.4046
 
#  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                6.5524
_pd_proc_ls_prof_cwR_factor               6.6997
_pd_proc_ls_prof_cwR_expected             3.9595
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.8631
_pd_proc_ls_prof_echi2                2.8631
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.2292
_refine_ls_number_reflns                  1075
_refine_ls_number_parameters                66
_refine_ls_number_restraints                 1
 
# 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                3.6439
_pd_proc_2theta_range_max              164.5939
_pd_proc_2theta_range_inc              0.050000
_pd_proc_wavelength                    1.885700
 
_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
 Co1  0.9508(4)  0.6377(4)  0.0197(12)  0.0100(18)  1.00000 Uiso Co  
 C1  0.91257(14)  0.65065(14)  0.4092(5)  0.0130(3)  1.00000 Uiso C   
 C2  0.87289(14)  0.66054(14)  0.5453(5)  0.0130(3)  1.00000 Uiso C   
 C3  0.99023(15)  0.54546(15)  0.0776(4)  0.0130(3)  1.00000 Uiso C   
 C4  0.98351(13)  0.49817(15)  0.1953(4)  0.0130(3)  1.00000 Uiso C   
 H5  0.9717(4)  0.4965(4)  0.3482(11)  0.0328(16)  1.00000 Uiso H   
 O1  0.89620(18)  0.63405(19)  0.2336(5)  0.0143(5)  1.00000 Uiso O   
 O2  1.00615(16)  0.63603(18) -0.19158(10)  0.0143(5)  1.00000 Uiso O   
 O3  0.97695(17)  0.58547(17)  0.1595(5)  0.0143(5)  1.00000 Uiso O   
 O4  0.2113(6)  0.0018(4)  0.469(3)  0.21(2)  0.487(8) Uani O   
 O5  0.2126(6)  0.0476(4)  0.4313(16)  0.105(13)  0.487(8) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.123(17)  0.19(2)  0.31(3)  0.163(18) -0.173(19) -0.20(2)  O   
 O5  0.035(8)  0.28(3)  0.002(7) -0.058(11)  0.006(6)  0.011(11)  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Co+1O2'
;
_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_CPO-27-Co+1O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Co
_chemical_formula_moiety          ''(C4 H Co O3), 1 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Co O3'
_chemical_formula_weight          187.98
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products 

loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Co     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.93923(12)
_cell_length_b                       25.93923(12)
_cell_length_c                       6.82499(6)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3976.92(4)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.88570
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         3220
_pd_meas_2theta_range_min         3.80000
_pd_meas_2theta_range_max         164.75000
_pd_meas_2theta_range_inc         0.050000
 
#=============================================================================
 
# 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                2.3134
_pd_proc_ls_prof_wR_factor               2.9933
_pd_proc_ls_prof_wR_expected             1.4517
 
#  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                7.7022
_pd_proc_ls_prof_cwR_factor               8.1113
_pd_proc_ls_prof_cwR_expected             3.9340
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.2513
_pd_proc_ls_prof_echi2                4.2513
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.7993
_refine_ls_number_reflns                  1075
_refine_ls_number_parameters                66
_refine_ls_number_restraints                 1
 
# 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                3.6439
_pd_proc_2theta_range_max              164.5939
_pd_proc_2theta_range_inc              0.050000
_pd_proc_wavelength                    1.885700
 
_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
 Co1  0.9499(4)  0.6376(4)  0.0226(13)  0.0031(18)  1.00000 Uiso Co  
 C1  0.91247(17)  0.64953(17)  0.4108(5)  0.0114(4)  1.00000 Uiso C   
 C2  0.87227(16)  0.66074(16)  0.5472(6)  0.0114(4)  1.00000 Uiso C   
 C3  0.99092(18)  0.54620(18)  0.0792(5)  0.0114(4)  1.00000 Uiso C   
 C4  0.98398(17)  0.49818(18)  0.1940(5)  0.0114(4)  1.00000 Uiso C   
 H5  0.9715(4)  0.4959(4)  0.3519(13)  0.0298(19)  1.00000 Uiso H   
 O1  0.8973(2)  0.6338(2)  0.2342(6)  0.0127(6)  1.00000 Uiso O   
 O2  1.00798(19)  0.6375(2) -0.19158(12)  0.0127(6)  1.00000 Uiso O   
 O3  0.9764(2)  0.5848(2)  0.1607(7)  0.0127(6)  1.00000 Uiso O   
 O4  0.2108(4)  0.0016(3)  0.4686(16)  0.177(12)  0.948(11) Uani O   
 O5  0.2128(4)  0.0473(2)  0.4342(9)  0.098(8)  0.948(11) Uani O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.117(10)  0.151(10)  0.263(16)  0.140(10) -0.168(10) -0.185(11)  O   
 O5  0.026(4)  0.270(15) -0.002(4) -0.074(6) -0.002(3)  0.022(7)  O   
 
#===END 

# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; 'CPO-27-Co+2.4O2'
;
_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_CPO-27-Co+2p4O2                     
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             CPO-27-Co
_chemical_formula_moiety          ''(C4 H Co O3), 2.4 (O2)''
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_iupac           ?
_chemical_formula_sum             'C4 H Co O3'
_chemical_formula_weight          232.78
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products 

loop_
    _atom_type_symbol               
    _atom_type_scat_length_neutron      
    _atom_type_scat_source          
Co     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
C      0.66460 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Trigonal
_symmetry_space_group_name_H-M       'R -3'
_symmetry_space_group_name_Hall      '-R 3'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
 
_cell_length_a                       25.9221(2)
_cell_length_b                       25.9221(2)
_cell_length_c                       6.84827(9)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    120.00000
_cell_volume                         3985.22(7)
_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           'nuclear reactor' 
_diffrn_radiation_type   'Constant Wavelength Neutron Diffraction' 
_diffrn_radiation_wavelength           1.88570
_diffrn_source_type      ?  # Put here the diffractometer and site
 
_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         3220
_pd_meas_2theta_range_min         3.80000
_pd_meas_2theta_range_max         164.75000
_pd_meas_2theta_range_inc         0.050000
 
#=============================================================================
 
# 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                2.1299
_pd_proc_ls_prof_wR_factor               2.6664
_pd_proc_ls_prof_wR_expected             1.2682
 
#  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                8.5786
_pd_proc_ls_prof_cwR_factor               8.7246
_pd_proc_ls_prof_cwR_expected             4.1497
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.4203
_pd_proc_ls_prof_echi2                4.4203
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.0278
_refine_ls_number_reflns                  1084
_refine_ls_number_parameters                89
_refine_ls_number_restraints                 4
 
# 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                3.6439
_pd_proc_2theta_range_max              164.5939
_pd_proc_2theta_range_inc              0.050000
_pd_proc_wavelength                    1.885700
 
_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
 Co1  0.9513(5)  0.6377(5)  0.0274(19)  0.00908  1.00000 Uiso Co  
 C1  0.9141(2)  0.6494(2)  0.4148(7)  0.0144(6)  1.00000 Uiso C   
 C2  0.8719(2)  0.6611(2)  0.5409(7)  0.0144(6)  1.00000 Uiso C   
 C3  0.9904(2)  0.5461(2)  0.0791(8)  0.0144(6)  1.00000 Uiso C   
 C4  0.9821(3)  0.4974(2)  0.1979(7)  0.0144(6)  1.00000 Uiso C   
 H5  0.9754(4)  0.4994(5)  0.3484(15)  0.022(2)  1.00000 Uiso H   
 O1  0.8939(3)  0.6333(3)  0.2408(9)  0.0237(9)  1.00000 Uiso O   
 O2  1.0080(3)  0.6351(3) -0.1844(9)  0.0237(9)  1.00000 Uiso O   
 O3  0.9826(3)  0.5847(3)  0.1656(10)  0.0237(9)  1.00000 Uiso O   
 O4  0.2106(5)  0.0555(5)  0.4055(17)  0.066(8)  0.900(12) Uani O   
 O5  0.2184(3)  0.0141(2)  0.4376(9)  0.019(3)  0.900(12) Uani O   
 O6  0.5441(8)  0.8325(8)  0.844(2)  0.075(4)  0.671(10) Uiso O   
 O7  0.5160(7)  0.8423(7)  0.781(2)  0.075(4)  0.671(10) Uiso O   
 O8  0.5216(11)  0.2531(15)  0.601(4)  0.001(6)  0.180(7) Uiso O   
 O9  0.7382(13)  0.4903(9)  0.416(4)  0.001(6)  0.180(7) Uiso O   
 O10  0.6049(12)  0.3364(11)  0.691(4)  0.006(5)  0.195(4) Uiso O   
 O11  0.6823(12)  0.2828(11)  0.522(4)  0.006(5)  0.195(4) Uiso O   
 
loop_
    _atom_site_aniso_label 
    _atom_site_aniso_U_11  
    _atom_site_aniso_U_22  
    _atom_site_aniso_U_33  
    _atom_site_aniso_U_12  
    _atom_site_aniso_U_13  
    _atom_site_aniso_U_23  
    _atom_site_aniso_type_symbol
 O4  0.042(6)  0.094(9)  0.063(8)  0.024(6)  0.039(6)  0.008(6)  O   
 O5  0.038(4)  0.00026  0.019(4)  0.023(3)  0.042(3)  0.031(3)  O   
 
#===END 

