###############################################################################
### CIF submission form for results of Rietveld refinements (IUCr journals) ###
###                                                Version 10 February 2005 ###
###############################################################################

# This is an electronic "form" for submitting the results of a Rietveld
# refinement of a model against powder diffraction data to an IUCr journal
# as a Crystallographic Information File (CIF). Full details of the CIF
# format are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall,
# F. H. Allen and I. D. Brown [Acta Crystallogr., Sect. A, 47 (1991) 655-685].
#
# The current version of the powder CIF dictionary, which contains definitions

# http://www.iucr.org/iucr-top/cif/pd/index.html. Other terms are defined in
# the core CIF dictionary at http://www.iucr.org/iucr-top/cif/core/index.html.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line.  Note also that the query marks '?'
# are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.  The comments following a
# hash symbol '#' may be deleted if wished.

#===============================================================================
data_global
#===============================================================================

# 1. GLOBAL DATA

loop_
  _audit_conform.dict_name
  _audit_conform.dict_version
  _audit_conform.dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic

_audit_creation_method
; from .lst and *.dst using lst2cif (Dilanian and Izumi, 2011)
;
_audit_creation_date               2017-09-11
_audit_author_name                 'I. Kagomiya, Y. Hirota, K. Kakimoto, K. Fujii, M. Shiraiwa, N. Yashima, A. Fuwa, S. Nakamura'
_audit_update_record
; ?
;

# SUBMISSION DETAILS
_publ_contact_author_name          'Isao Kagomiya'
_publ_contact_author_address
;
Nagoya Institute of Technology
Gokiso-cho, Showa-ku,
Nagoya 466-8555, Japan
;
_publ_contact_author_email         kagomiya@nitech.ac.jp
_publ_contact_author_fax           '+81 52 735 7368'
_publ_contact_author_phone         '+81 52 735 7368'
_publ_contact_letter
; ?
;
_publ_requested_journal            'Phys. Chem. Chem. Phys.'
_publ_requested_coeditor_name      '?'
_publ_requested_category           ?

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

# 2. 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            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_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, sections 5-10 should be completed
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

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

data_single_phase

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                  '?'
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety               '?'
_chemical_formula_structural           '?'
_chemical_formula_analytical           '?'
_chemical_formula_sum                  'Ca2 Fe2 O5'
_chemical_formula_weight               271.843
_chemical_melting_point                ?
_chemical_compound_source              ?     # for minerals and
                                             # natural products

loop_
   _atom_type_symbol
   _atom_type_description
   _atom_type_scat_dispersion_real
   _atom_type_scat_dispersion_imag
   _atom_type_scat_source
O   O-     0.0320  0.0190  'International Tables for Crystallography, Vol. C'
Ca  Ca2+   0.3720  0.8180  'International Tables for Crystallography, Vol. C'
Fe  Fe3+   0.0560  2.1100  'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         'P n m a'
_symmetry_space_group_name_Hall        '-P 2ac 2n'
_symmetry_Int_Tables_number            62

loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
  1   x,y,z
  2   -x+1/2,-y,z+1/2
  3   -x,y+1/2,-z
  4   x+1/2,-y+1/2,-z+1/2
  5   -x,-y,-z
  6   x+1/2,y,-z+1/2
  7   x,-y+1/2,z
  8   -x+1/2,y+1/2,z+1/2

_cell_length_a                         5.42489(2)
_cell_length_b                         14.78357(7)
_cell_length_c                         5.59289(2)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           448.545(3)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z                  4
_cell_measurement_temperature          300

_cell_special_details
?

_exptl_crystal_density_diffrn          4.0255
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                   528.00

# 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                    reflection

_pd_spec_shape                         flat_sheet

_pd_char_particle_morphology           ?
_pd_char_colour                        ?

# 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                   ?

_exptl_absorpt_coefficient_mu          ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type         ?       # include if applicable
_exptl_absorpt_process_details         ?       # include if applicable
_exptl_absorpt_correction_T_min        ?       # include if applicable
_exptl_absorpt_correction_T_max        ?       # include if applicable

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

# 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           300
_diffrn_source                        'synchrotron'
_diffrn_source_target                 ?
_diffrn_source_type                   ?
_diffrn_radiation_type                ?
_diffrn_measurement_device_type       '?'
_diffrn_detector                      '?'
_diffrn_detector_type                 ?

_pd_meas_scan_method                  step    # options are 'step', 'cont',
                                              #' 'tof', 'fixed' or
                                              # 'disp' (= dispersive)
_pd_meas_special_details
; ?
;

_diffrn_radiation_wavelength          1.196290
_diffrn_radiation_monochromator       ?

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

_pd_meas_number_of_points             29484
_pd_meas_2theta_range_min               6.5250
_pd_meas_2theta_range_max             153.9400
_pd_meas_2theta_range_inc               0.0050

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec               ?
_pd_instr_dist_spec/detc              ?
_pd_meas_2theta_fixed                 ?

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

# 8. REFINEMENT DATA

# 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_calc_method                     'Rietveld Refinement'

_pd_proc_ls_profile_function        'split pseudo-Voigt function'
_pd_proc_ls_background_function     'Legendre polynomials'
_pd_proc_ls_pref_orient_corr
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor           0.09076
_pd_proc_ls_prof_wR_factor          0.12099
_pd_proc_ls_prof_wR_expected        0.08327
_refine_ls_R_I_factor               0.03456
_refine_ls_R_Fsqd_factor            0.01084
_refine_ls_R_factor_all             0.01106

_refine_special_details
; ?
;

_refine_ls_matrix_type              full
_refine_ls_weighting_scheme         sigma
_refine_ls_weighting_details        1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method        none
_refine_ls_extinction_coef          ?
_refine_ls_number_parameters        20
_refine_ls_number_restraints        0
_refine_ls_number_constraints       0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all      1.4530

_refine_ls_restrained_S_all         ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max             0.0
_refine_ls_shift/su_mean            ?

_refine_diff_density_max            0.0
_refine_diff_density_min            0.0

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

_pd_proc_2theta_range_min             9.9950
_pd_proc_2theta_range_max           153.9400
_pd_proc_2theta_range_inc             0.0050
_pd_proc_wavelength                 ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id          ?

# 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_cell_refinement          'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction           ?
_computing_structure_solution       ?
_computing_structure_refinement     'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics       'VESTA (Momma and Izumi, 2008)'
_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_occupancy
   _atom_site_symmetry_multiplicity
   _atom_site_Wyckoff_symbol
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
Ca1     0.4816(1)   0.10793(4)  0.0231(1)   1            8 d Uiso  0.0065(1)  Ca
Fe1     0.9462(1)   0.25        0.9346(1)   1            4 c Uiso  0.0041(1)  Fe
Fe2     0           0           0           1            4 a Uiso  0.00455    Fe
O1      0.2629(5)   0.9838(1)   0.2375(4)   1            8 d Uiso  0.00033    O
O2      0.0267(4)   0.1410(1)   0.0774(3)   1            8 d Uiso  0.00574    O
O3      0.5965(6)   0.25        0.8797(5)   1            4 c Uiso  0.00229    O

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

#10. GEOMETRICAL PARAMETERS

_geom_special_details             ?

loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_1
   _geom_bond_site_symmetry_2
   _geom_bond_publ_flag
Ca1        O2          2.301(2)     .   6_555  ?
Ca1        O3          2.333(1)     .   1_554  ?
Ca1        O1          2.425(3)     .   5_665  ?
Ca1        O1          2.479(3)     .   2_564  ?
Ca1        O1          2.493(2)     .   1_545  ?
Ca1        O2          2.534(2)     .   1_555  ?
Ca1        O1          2.737(2)     .   6_545  ?
Ca1        O2          3.013(2)     .   1_655  ?
Ca1        Fe2         3.0640(7)    .   1_555  ?
Fe1        O2          1.850(2)     .   1_656  ?
Fe1        O2          1.850(2)     .   7_656  ?
Fe1        O3          1.922(3)     .   1_555  ?
Fe1        O3          1.938(3)     .   4_556  ?
Fe2        O1          1.964(3)     .   1_545  ?
Fe2        O1          1.964(3)     .   5_565  ?
Fe2        O1          1.967(3)     .   6_445  ?
Fe2        O1          1.967(3)     .   2_564  ?
Fe2        O2          2.134(2)     .   1_555  ?
Fe2        O2          2.134(2)     .   5_555  ?
Fe2        Ca1         3.0640(7)    .   1_555  ?
Fe2        Ca1         3.0640(7)    .   5_555  ?
O1         Fe2         1.964(3)     .   1_565  ?
O1         Fe2         1.967(3)     .   2_565  ?
O1         Ca1         2.425(3)     .   5_665  ?
O1         Ca1         2.479(3)     .   2_565  ?
O1         Ca1         2.493(2)     .   1_565  ?
O1         O1          2.7161(3)    .   6_555  ?
O1         O1          2.7161(3)    .   6_455  ?
O1         Ca1         2.737(2)     .   6_465  ?
O1         O2          2.802(3)     .   1_565  ?
O1         O2          2.884(3)     .   2_565  ?
O1         O2          2.920(3)     .   6_565  ?
O1         O2          2.996(3)     .   5_565  ?
O2         Fe1         1.850(2)     .   1_454  ?
O2         Fe2         2.134(2)     .   1_555  ?
O2         Ca1         2.301(2)     .   6_455  ?
O2         Ca1         2.534(2)     .   1_555  ?
O2         O1          2.802(3)     .   1_545  ?
O2         O1          2.884(3)     .   2_564  ?
O2         O1          2.920(3)     .   6_445  ?
O2         O1          2.996(3)     .   5_565  ?
O2         Ca1         3.013(2)     .   1_455  ?
O2         O3          3.044(3)     .   1_454  ?
O2         O3          3.046(3)     .   4_455  ?
O3         Fe1         1.922(3)     .   1_555  ?
O3         Fe1         1.938(3)     .   4_456  ?
O3         Ca1         2.333(1)     .   1_556  ?
O3         Ca1         2.333(1)     .   7_556  ?
O3         O2          3.044(3)     .   1_656  ?
O3         O2          3.044(3)     .   7_656  ?
O3         O2          3.046(3)     .   6_555  ?
O3         O2          3.046(3)     .   4_555  ?
O3         O3          3.076(3)     .   4_456  ?
O3         O3          3.076(3)     .   4_556  ?

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

