data_NEW_publ

_pd_block_id
  2017-12-04T12:11|SR3GD2GE6O18|Chufarov|Stadi-P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-12-04T14:36
_audit_author_name                     Chufarov
_audit_update_record
; 2017-12-04T14:36  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Lipina, Olga Andreevna'
_publ_contact_author_address            
'Inst. of Solid State Chemistry UB RAS 91, Pervomaiskaya, Ekaterinburg Russia'
_publ_contact_author_email           'LipinaOlgaA@yandex.ru'
_publ_contact_author_fax             ?
_publ_contact_author_phone           '+7 952 143 0282'

_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;

_publ_requested_journal              'CrystEngComm'
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

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

# 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                   'CrystEngComm'
_journal_year                        2018
_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 'Structure, magnetic and optical properties of Sr3RE2(Ge3O9)2 cyclogermanates (RE = La-Gd)'
_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
'Chufarov, Alexander Yu.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Lipina, Olga A.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Surat, Ludmila L.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Melkozerova, Marina A.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Baklanova, Yana V.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Enyashin, Andrey N.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Tyutyunnik, Alexander P.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Kellerman, Dina G.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'

'Zubkov, Vladimir G.'
','
'Inst. of Solid State Chemistry UB RAS, 91 Pervomaiskaya, Ekaterinburg, Russia'


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

# 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
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     'ATOMS V6.3.4 ((c) 2008 by Shape Software)'
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# 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              1140

_pd_char_colour                   white       # use ICDD colour descriptions


_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           102
_refine_ls_goodness_of_fit_all         1.95
_refine_ls_number_restraints           2
_refine_ls_matrix_type                 full




#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
"Tristrontium Bidysprosium Bisilicate"
_chemical_name_common             "Strontium Gadolinium Germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Sr3 Gd2 (Ge3 O9)2"
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   "-C 2yc"

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      5.169
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      "not measured"

_cell_measurement_temperature     298(2)

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution
"GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)"

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

# 8. Phase information from GSAS




_pd_phase_name
    "from C:/GSAS/MyWork/Tarasova/Sr3Ln2Ge6O18/Sr3Gd2Ge6O18/SR3GD2GE6O1"
_cell_length_a                         13.95607(19)
_cell_length_b                         8.56647(13)
_cell_length_c                         14.03679(23)
_cell_angle_alpha                      90.0
_cell_angle_beta                       95.1018(8)
_cell_angle_gamma                      90.0
_cell_volume                           1671.51(6)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 1 2/c 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y,+z+1/2 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z+1/2 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Sr
Sr1     0.16804(20)  0.1269(5)    0.40900(19)  0.442(9)   Uiso   0.0292(22)    8
Gd
Gd1     0.16804(20)  0.1269(5)    0.40900(19)  0.558(9)   Uiso   0.0292(22)    8
Sr
Sr2     0.34262(25)  0.1272(7)    0.05419(23)  0.9772(31) Uiso   0.0354(22)    8
Gd
Gd2     0.34262(25)  0.1272(7)    0.05419(23)  0.0228(31) Uiso   0.0354(22)    8
Sr
Sr3     0.0          0.3790(6)    0.25         0.162(12)  Uiso   0.0185(24)    4
Gd
Gd3     0.0          0.3790(6)    0.25         0.838(12)  Uiso   0.0185(24)    4
Ge
Ge1     0.08620(31)  0.0441(5)    0.1248(4)    1.0        Uiso   0.0268(27)    8
Ge
Ge2     0.26081(30)  0.3611(10)   0.24203(30)  1.0        Uiso   0.0279(26)    8
Ge
Ge3     0.4095(4)    0.1840(5)    0.38590(35)  1.0        Uiso   0.0373(28)    8
O 
O1     -0.0134(12)   0.1861(22)   0.1230(12)   1.0        Uiso   0.0215(29)    8
O 
O2      0.0215(10)   0.1524(25)   0.5965(10)   1.0        Uiso   0.0215(29)    8
O 
O3      0.1603(12)   0.3420(24)   0.3092(11)   1.0        Uiso   0.0215(29)    8
O 
O4      0.1623(13)   0.0590(23)   0.0358(12)   1.0        Uiso   0.0215(29)    8
O 
O5      0.1542(17)   0.0130(23)   0.2299(14)   1.0        Uiso   0.0215(29)    8
O 
O6      0.2481(11)   0.3550(28)   0.1209(11)   1.0        Uiso   0.0215(29)    8
O 
O7      0.3352(15)   0.2116(21)   0.2794(13)   1.0        Uiso   0.0215(29)    8
O 
O8      0.3423(13)   0.1548(28)   0.4854(11)   1.0        Uiso   0.0215(29)    8
O 
O9      0.5218(13)   0.0379(24)   0.1357(13)   1.0        Uiso   0.0215(29)    8

     
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Gd2 Ge6 O18 Sr3"
_chemical_formula_weight               1300.86
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

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

  Sr1       O1               2.223(17)  .      2_555  N
  Sr1       O2               3.480(13)  .      1_555  N
  Sr1       O2               3.563(19)  .     -1_556  N
  Sr1       O3               2.311(19)  .      1_555  N
  Sr1       O4               2.395(20)  .     -2_555  N
  Sr1       O5               2.687(19)  .      1_555  N
  Sr1       O6               2.656(23)  .    102_545  N
  Sr1       O7               3.167(18)  .      1_555  N
  Sr1       O8               2.580(18)  .      1_555  N
  Sr1       O8               2.398(22)  .   -101_556  N
  Gd1       O1               2.223(17)  .      2_555  N
  Gd1       O2               3.480(13)  .      1_555  N
  Gd1       O2               3.563(19)  .     -1_556  N
  Gd1       O3               2.311(19)  .      1_555  N
  Gd1       O4               2.395(20)  .     -2_555  N
  Gd1       O5               2.687(19)  .      1_555  N
  Gd1       O6               2.656(23)  .    102_545  N
  Gd1       O7               3.167(18)  .      1_555  N
  Gd1       O8               2.580(18)  .      1_555  N
  Gd1       O8               2.398(22)  .   -101_556  N
  Sr2       O1               3.935(18)  .   -101_555  N
  Sr2       O2               3.145(18)  .   -102_554  N
  Sr2       O3               3.108(19)  .    102_545  N
  Sr2       O4               2.574(18)  .      1_555  N
  Sr2       O4               2.968(19)  .   -101_555  N
  Sr2       O5               3.888(20)  .      1_555  N
  Sr2       O6               2.578(21)  .      1_555  N
  Sr2       O6               2.667(16)  .   -101_555  N
  Sr2       O7               3.253(18)  .      1_555  N
  Sr2       O8               2.601(24)  .     -2_554  N
  Sr2       O9               2.764(18)  .      1_555  N
  Sr2       O9               3.685(18)  .     -1_655  N
  Gd2       O1               3.935(18)  .   -101_555  N
  Gd2       O2               3.145(18)  .   -102_554  N
  Gd2       O3               3.108(19)  .    102_545  N
  Gd2       O4               2.574(18)  .      1_555  N
  Gd2       O4               2.968(19)  .   -101_555  N
  Gd2       O5               3.888(20)  .      1_555  N
  Gd2       O6               2.578(21)  .      1_555  N
  Gd2       O6               2.667(16)  .   -101_555  N
  Gd2       O7               3.253(18)  .      1_555  N
  Gd2       O8               2.601(24)  .     -2_554  N
  Gd2       O9               2.764(18)  .      1_555  N
  Gd2       O9               3.685(18)  .     -1_655  N
  Sr3       O1               2.425(17)  .      1_555  N
  Sr3       O1               2.425(17)  .      2_555  N
  Sr3       O3               2.338(16)  .      1_555  N
  Sr3       O3               2.338(16)  .      2_555  N
  Sr3       O5               3.827(21)  .      1_555  N
  Sr3       O5               3.827(21)  .      2_555  N
  Sr3       O7               3.708(19)  .    101_455  N
  Sr3       O7               3.708(19)  .    102_555  N
  Sr3       O9               2.146(18)  .    101_455  N
  Sr3       O9               2.146(18)  .    102_555  N
  Gd3       O1               2.425(17)  .      1_555  N
  Gd3       O1               2.425(17)  .      2_555  N
  Gd3       O3               2.338(16)  .      1_555  N
  Gd3       O3               2.338(16)  .      2_555  N
  Gd3       O5               3.827(21)  .      1_555  N
  Gd3       O5               3.827(21)  .      2_555  N
  Gd3       O7               3.708(19)  .    101_455  N
  Gd3       O7               3.708(19)  .    102_555  N
  Gd3       O9               2.146(18)  .    101_455  N
  Gd3       O9               2.146(18)  .    102_555  N
  Ge1       Ge2               3.913(9)  .      1_555  N
  Ge1       Ge2               3.130(6)  .    102_545  N
  Ge1       Ge3               3.089(5)  .    102_545  N
  Ge1       O1               1.846(16)  .      1_555  N
  Ge1       O1               3.960(17)  .      2_555  N
  Ge1       O2               3.455(15)  .      2_555  N
  Ge1       O2               1.934(20)  .     -2_554  N
  Ge1       O3               3.716(18)  .      1_555  N
  Ge1       O3               3.973(17)  .    102_545  N
  Ge1       O4               1.714(17)  .      1_555  N
  Ge1       O5               1.703(20)  .      1_555  N
  Ge1       O6               3.497(21)  .      1_555  N
  Ge1       O7               3.296(20)  .    102_545  N
  Ge1       O8               3.845(23)  .    102_545  N
  Ge2       Ge1               3.913(9)  .      1_555  N
  Ge2       Ge1               3.130(6)  .    102_555  N
  Ge2       Ge3               3.153(8)  .      1_555  N
  Ge2       Ge3               3.970(8)  .    102_555  N
  Ge2       O2               3.627(15)  .   -101_556  N
  Ge2       O3               1.766(15)  .      1_555  N
  Ge2       O4               3.627(17)  .    102_555  N
  Ge2       O5               3.331(23)  .      1_555  N
  Ge2       O5               1.781(21)  .    102_555  N
  Ge2       O6               1.695(15)  .      1_555  N
  Ge2       O7               1.702(19)  .      1_555  N
  Ge2       O7               3.290(20)  .    102_555  N
  Ge2       O8               3.924(19)  .      1_555  N
  Ge2       O9               3.842(19)  .    101_455  N
  Ge3       Ge1               3.089(5)  .    102_555  N
  Ge3       Ge2               3.153(8)  .      1_555  N
  Ge3       Ge2               3.970(8)  .    102_545  N
  Ge3       O1               3.583(19)  .   -102_555  N
  Ge3       O2               1.706(20)  .   -101_556  N
  Ge3       O3               3.797(19)  .      1_555  N
  Ge3       O4               3.568(20)  .    102_555  N
  Ge3       O5               3.335(22)  .    102_555  N
  Ge3       O6               3.571(21)  .    102_545  N
  Ge3       O7               1.758(20)  .      1_555  N
  Ge3       O8               1.768(15)  .      1_555  N
  Ge3       O9               1.621(19)  .      2_655  N


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
  O1        Sr1       O3                 72.8(6)      2_555  .      1_555  N
  O1        Sr1       O4                101.9(6)      2_555  .     -2_555  N
  O1        Sr1       O5                 84.6(7)      2_555  .      1_555  N
  O1        Sr1       O6                126.9(6)      2_555  .    102_545  N
  O1        Sr1       O8                157.7(6)      2_555  .      1_555  N
  O1        Sr1       O8                 80.6(7)      2_555  .   -101_556  N
  O3        Sr1       O4                167.9(6)      1_555  .     -2_555  N
  O3        Sr1       O5                 74.2(7)      1_555  .      1_555  N
  O3        Sr1       O6                126.9(6)      1_555  .    102_545  N
  O3        Sr1       O8                 99.8(6)      1_555  .      1_555  N
  O3        Sr1       O8                 75.6(6)      1_555  .   -101_556  N
  O4        Sr1       O5                116.7(6)     -2_555  .      1_555  N
  O4        Sr1       O6                 65.1(5)     -2_555  .    102_545  N
  O4        Sr1       O8                 81.1(7)     -2_555  .      1_555  N
  O4        Sr1       O8                 92.9(5)     -2_555  .   -101_556  N
  O5        Sr1       O6                 62.0(5)      1_555  .    102_545  N
  O5        Sr1       O8                114.2(7)      1_555  .      1_555  N
  O5        Sr1       O8                149.1(6)      1_555  .   -101_556  N
  O6        Sr1       O8                 74.6(6)    102_545  .      1_555  N
  O6        Sr1       O8                146.4(5)    102_545  .   -101_556  N
  O8        Sr1       O8                 77.1(7)      1_555  .   -101_556  N
  O1        Gd1       O3                 72.8(6)      2_555  .      1_555  N
  O1        Gd1       O4                101.9(6)      2_555  .     -2_555  N
  O1        Gd1       O5                 84.6(7)      2_555  .      1_555  N
  O1        Gd1       O6                126.9(6)      2_555  .    102_545  N
  O1        Gd1       O8                157.7(6)      2_555  .      1_555  N
  O1        Gd1       O8                 80.6(7)      2_555  .   -101_556  N
  O3        Gd1       O4                167.9(6)      1_555  .     -2_555  N
  O3        Gd1       O5                 74.2(7)      1_555  .      1_555  N
  O3        Gd1       O6                126.9(6)      1_555  .    102_545  N
  O3        Gd1       O8                 99.8(6)      1_555  .      1_555  N
  O3        Gd1       O8                 75.6(6)      1_555  .   -101_556  N
  O4        Gd1       O5                116.7(6)     -2_555  .      1_555  N
  O4        Gd1       O6                 65.1(5)     -2_555  .    102_545  N
  O4        Gd1       O8                 81.1(7)     -2_555  .      1_555  N
  O4        Gd1       O8                 92.9(5)     -2_555  .   -101_556  N
  O5        Gd1       O6                 62.0(5)      1_555  .    102_545  N
  O5        Gd1       O8                114.2(7)      1_555  .      1_555  N
  O5        Gd1       O8                149.1(6)      1_555  .   -101_556  N
  O6        Gd1       O8                 74.6(6)    102_545  .      1_555  N
  O6        Gd1       O8                146.4(5)    102_545  .   -101_556  N
  O8        Gd1       O8                 77.1(7)      1_555  .   -101_556  N
  O4        Sr2       O4                100.2(5)      1_555  .   -101_555  N
  O4        Sr2       O6                 71.4(6)      1_555  .      1_555  N
  O4        Sr2       O6                 62.6(4)      1_555  .   -101_555  N
  O4        Sr2       O8                 77.5(6)      1_555  .     -2_554  N
  O4        Sr2       O9                145.0(6)      1_555  .      1_555  N
  O4        Sr2       O6                 58.4(5)   -101_555  .      1_555  N
  O4        Sr2       O6                 64.2(6)   -101_555  .   -101_555  N
  O4        Sr2       O8                133.1(5)   -101_555  .     -2_554  N
  O4        Sr2       O9                114.4(6)   -101_555  .      1_555  N
  O6        Sr2       O6                 94.3(5)      1_555  .   -101_555  N
  O6        Sr2       O8                148.6(5)      1_555  .     -2_554  N
  O6        Sr2       O9                122.2(6)      1_555  .      1_555  N
  O6        Sr2       O8                 74.1(7)   -101_555  .     -2_554  N
  O6        Sr2       O9                137.3(6)   -101_555  .      1_555  N
  O8        Sr2       O9                 82.4(6)     -2_554  .      1_555  N
  O4        Gd2       O6                 71.4(6)      1_555  .      1_555  N
  O4        Gd2       O6                 62.6(4)      1_555  .   -101_555  N
  O4        Gd2       O8                 77.5(6)      1_555  .     -2_554  N
  O6        Gd2       O6                 94.3(5)      1_555  .   -101_555  N
  O6        Gd2       O8                148.6(5)      1_555  .     -2_554  N
  O6        Gd2       O8                 74.1(7)   -101_555  .     -2_554  N
  O1        Sr3       O1                 94.1(8)      1_555  .      2_555  N
  O1        Sr3       O3                100.2(6)      1_555  .      1_555  N
  O1        Sr3       O3                 68.7(6)      1_555  .      2_555  N
  O1        Sr3       O9                 83.7(6)      1_555  .    101_455  N
  O1        Sr3       O9                167.0(6)      1_555  .    102_555  N
  O1        Sr3       O3                 68.7(6)      2_555  .      1_555  N
  O1        Sr3       O3                100.2(6)      2_555  .      2_555  N
  O1        Sr3       O9                167.0(6)      2_555  .    101_455  N
  O1        Sr3       O9                 83.7(6)      2_555  .    102_555  N
  O3        Sr3       O3               164.4(10)      1_555  .      2_555  N
  O3        Sr3       O9                 99.0(6)      1_555  .    101_455  N
  O3        Sr3       O9                 90.9(7)      1_555  .    102_555  N
  O3        Sr3       O9                 90.9(7)      2_555  .    101_455  N
  O3        Sr3       O9                 99.0(6)      2_555  .    102_555  N
  O9        Sr3       O9               101.3(11)    101_455  .    102_555  N
  O1        Gd3       O1                 94.1(8)      1_555  .      2_555  N
  O1        Gd3       O3                100.2(6)      1_555  .      1_555  N
  O1        Gd3       O3                 68.7(6)      1_555  .      2_555  N
  O1        Gd3       O9                 83.7(6)      1_555  .    101_455  N
  O1        Gd3       O9                167.0(6)      1_555  .    102_555  N
  O1        Gd3       O3                 68.7(6)      2_555  .      1_555  N
  O1        Gd3       O3                100.2(6)      2_555  .      2_555  N
  O1        Gd3       O9                167.0(6)      2_555  .    101_455  N
  O1        Gd3       O9                 83.7(6)      2_555  .    102_555  N
  O3        Gd3       O3               164.4(10)      1_555  .      2_555  N
  O3        Gd3       O9                 99.0(6)      1_555  .    101_455  N
  O3        Gd3       O9                 90.9(7)      1_555  .    102_555  N
  O3        Gd3       O9                 90.9(7)      2_555  .    101_455  N
  O3        Gd3       O9                 99.0(6)      2_555  .    102_555  N
  O9        Gd3       O9               101.3(11)    101_455  .    102_555  N
  O1        Ge1       O2                103.5(8)      1_555  .     -2_554  N
  O1        Ge1       O4                117.1(9)      1_555  .      1_555  N
  O1        Ge1       O5                118.4(9)      1_555  .      1_555  N
  O2        Ge1       O4                102.9(8)     -2_554  .      1_555  N
  O2        Ge1       O5                104.8(9)     -2_554  .      1_555  N
  O4        Ge1       O5               108.1(10)      1_555  .      1_555  N
  O3        Ge2       O5                119.7(8)      1_555  .    102_555  N
  O3        Ge2       O6                121.1(8)      1_555  .      1_555  N
  O3        Ge2       O7                104.9(9)      1_555  .      1_555  N
  O5        Ge2       O6                104.6(9)    102_555  .      1_555  N
  O5        Ge2       O7                 96.1(7)    102_555  .      1_555  N
  O6        Ge2       O7               107.0(11)      1_555  .      1_555  N
  O2        Ge3       O7                107.2(9)   -101_556  .      1_555  N
  O2        Ge3       O8               109.5(10)   -101_556  .      1_555  N
  O2        Ge3       O9               109.0(10)   -101_556  .      2_655  N
  O7        Ge3       O8                112.1(8)      1_555  .      1_555  N
  O7        Ge3       O9                105.0(9)      1_555  .      2_655  N
  O8        Ge3       O9               113.8(10)      1_555  .      2_655  N
  Ge1       O2        Ge3               116.0(8)     -2_555  .   -101_556  N
  Ge1       O5        Ge2              127.9(12)      1_555  .    102_545  N
  Ge2       O7        Ge3              131.3(11)      1_555  .      1_555  N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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
"external Si standard"

_diffrn_ambient_temperature       298
_diffrn_source                    "sealed X-ray tube"
_diffrn_source_target             Cu
_diffrn_source_type               "PHILIPS PW 2283/20"
_diffrn_measurement_device_type   "transmission diffractometer Stadi-P (STOE)"
_diffrn_detector                  "position sensitive detector"
_diffrn_detector_type             "linear mini-PSD (STOE)"
       # make or model of detector

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

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection
"STOE Powder Software Package (STOE, Germany)"
_computing_data_reduction
"STOE Powder Software Package (STOE, Germany)"

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   "Primary, curved Ge 111"

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           260
_pd_instr_dist_mono/spec          130
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          220

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               7       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               0.1       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
"powder on Mylar film"

_pd_spec_mount_mode               transmission       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    flat_sheet       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'







loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Sr        12.0    0.000    0.000
 17.5663 1.55640 9.81840 14.0988 5.42200 0.16640 2.66940 132.376 2.50640 
  International_Tables_Vol_C
  Gd        8.0    0.000    0.000
 25.0709 2.25341 19.0798 0.18195 13.8518 12.9331 3.54545 101.398 2.41960 
  International_Tables_Vol_C
  Ge        24.0    0.000    0.000
 16.0816 2.85090 6.37470 0.25160 3.70680 11.4468 3.68300 54.7625 2.13130 
  International_Tables_Vol_C
  O        72.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.8
_diffrn_radiation_wavelength           1.54056
_diffrn_radiation_type                 'Cu K\a~1~'
_pd_proc_ls_prof_R_factor              0.0119
_pd_proc_ls_prof_wR_factor             0.0173
_pd_proc_ls_prof_wR_expected           0.0090
_refine_ls_R_Fsqd_factor               0.03421

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    11203.4     2:   -7113.72     3:    536.717     4:   -1087.01    
      5:    350.489     6:   -119.390     7:    52.2914     8:    30.1452    
      9:   0.859687    10:    6.35623    11:    11.9367    12:   -24.7537    
     13:    19.4704    14:   -20.9880    15:   -4.90937    16:    16.0915    
     17:    8.30872    18:   -5.26845    19:    11.4196    20:    1.14120    
     21:    2.28494    22:   -2.64068    23:   -7.84339    24:    11.3792    
     25:    4.18411    26:   -8.72978    27:    19.2845    28:   -1.99363    
     29:    5.98607    30:    4.09097    31:   -10.0731    32:    14.0986    
     33:   -3.05607    34:   -24.4233    35:    21.0081    36:   -13.5139    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.13392         0.0000    
Correction is refined.
;
_exptl_absorpt_correction_T_min        0.63579
_exptl_absorpt_correction_T_max        0.81248
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =   76.880 #2(GV)   =   -2.902 #3(GW)   =    9.959
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   14.021
 #7(S/L)  =   0.0247 #8(H/L)  =   0.0256
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     3.34 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =   -0.023 #15(L22) =   -0.036 #16(L33) =    0.010
 #17(L12) =    0.082 #18(L13) =    0.003 #19(L23) =    0.020
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100

_pd_proc_info_datetime                 2017-12-04T14:36:16
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              10.0
_pd_meas_2theta_range_max              119.98
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              9.96891
_pd_proc_2theta_range_max              119.94891
_pd_proc_2theta_range_inc              0.02

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  20642.0     0.0000484   20560.88672   20560.87305
  20473.0     0.0000488   20526.66016   20526.64648
  20674.0     0.0000484   20495.15430   20495.14258
  20267.0     0.0000493   20466.15234   20466.14258
  20176.0     0.0000496   20439.45313   20439.44531
  20406.0     0.0000490   20414.86133   20414.85547
  20388.0     0.0000490   20392.20117   20392.19531
  20437.0     0.0000489   20371.30078   20371.29688
  20431.0     0.0000489   20352.00586   20352.00195
  20544.0     0.0000487   20334.16406   20334.16016
  20267.0     0.0000493   20317.64063   20317.63672
  20176.0     0.0000496   20302.30469   20302.30078
  20493.0     0.0000488   20288.03516   20288.03320
  20184.0     0.0000495   20274.72070   20274.71875
  20193.0     0.0000495   20262.25586   20262.25391
  20139.0     0.0000497   20250.54492   20250.54297
  20257.0     0.0000494   20239.49805   20239.49609
  20368.0     0.0000491   20229.02930   20229.02734
  20056.0     0.0000499   20219.06445   20219.06250
  20171.0     0.0000496   20209.52930   20209.52734
  20155.0     0.0000496   20200.36328   20200.36133
  20296.0     0.0000493   20191.50195   20191.49805
  20306.0     0.0000492   20182.89063   20182.88867
  20152.0     0.0000496   20174.48047   20174.47656
  20313.0     0.0000492   20166.22461   20166.22070
  20487.0     0.0000488   20158.08008   20158.07617
  19846.0     0.0000504   20150.01172   20150.00781
  20096.0     0.0000498   20141.98242   20141.97852
  20080.0     0.0000498   20133.96289   20133.95898
  20045.0     0.0000499   20125.92773   20125.92383
  20224.0     0.0000494   20117.84961   20117.84570
  20115.0     0.0000497   20109.71094   20109.70508
  20203.0     0.0000495   20101.48828   20101.48242
  20345.0     0.0000492   20093.16797   20093.16211
  19985.0     0.0000500   20084.73438   20084.72852
  19997.0     0.0000500   20076.17773   20076.17188
  20254.0     0.0000494   20067.48828   20067.48047
  19936.0     0.0000502   20058.65625   20058.64844
  19923.0     0.0000502   20049.67578   20049.66992
  20073.0     0.0000498   20040.54492   20040.53711
  20198.0     0.0000495   20031.25781   20031.25000
  20149.0     0.0000496   20021.81250   20021.80469
  20240.0     0.0000494   20012.20898   20012.20117
  20089.0     0.0000498   20002.44922   20002.44141
  20054.0     0.0000499   19992.53320   19992.52539
  19917.0     0.0000502   19982.46289   19982.45508
  19948.0     0.0000501   19972.24414   19972.23633
  20014.0     0.0000500   19961.87891   19961.86914
  19802.0     0.0000505   19951.37109   19951.36328
  19831.0     0.0000504   19940.72852   19940.72070
  19763.0     0.0000506   19929.95508   19929.94531
  19851.0     0.0000504   19919.05664   19919.04883
  19912.0     0.0000502   19908.04297   19908.03516
  19760.0     0.0000506   19896.91797   19896.91016
  19708.0     0.0000507   19885.69141   19885.68164
  19822.0     0.0000504   19874.36719   19874.35938
  19959.0     0.0000501   19862.95703   19862.94922
  19844.0     0.0000504   19851.46484   19851.45703
  19916.0     0.0000502   19839.90234   19839.89453
  19847.0     0.0000504   19828.27539   19828.26758
  19483.0     0.0000513   19816.59180   19816.58398
  19740.0     0.0000507   19804.85938   19805.01758
  19628.0     0.0000509   19793.08984   19793.25391
  19865.0     0.0000503   19781.28516   19781.45898
  19723.0     0.0000507   19769.45703   19769.63867
  19733.0     0.0000507   19757.61133   19757.80273
  19932.0     0.0000502   19745.75586   19745.95898
  19597.0     0.0000510   19733.89844   19734.11328
  19955.0     0.0000501   19722.04492   19722.27344
  19714.0     0.0000507   19710.20508   19710.44531
  19285.0     0.0000519   19698.38281   19698.64063
  19433.0     0.0000515   19686.58398   19686.85742
  19640.0     0.0000509   19674.81836   19675.11133
  19828.0     0.0000504   19663.08984   19663.40234
  19572.0     0.0000511   19651.40430   19651.74023
  19741.0     0.0000507   19639.76758   19640.12695
  19636.0     0.0000509   19628.18359   19628.57031
  19782.0     0.0000506   19616.66016   19617.07813
  19438.0     0.0000514   19605.19922   19605.65039
  19460.0     0.0000514   19593.80664   19594.29688
  19584.0     0.0000511   19582.48633   19583.02148
  19371.0     0.0000516   19571.24023   19571.82617
  19692.0     0.0000508   19560.07617   19560.71875
  19583.0     0.0000511   19548.99414   19549.70508
  19822.0     0.0000504   19537.99805   19538.79102
  19797.0     0.0000505   19527.08984   19527.98242
  19410.0     0.0000515   19516.27344   19517.28906
  19586.0     0.0000511   19505.55273   19506.74023
  19539.0     0.0000512   19494.92578   19497.21094
  19498.0     0.0000513   19484.39648   19487.20313
  19414.0     0.0000515   19473.96680   19477.66602
  19392.0     0.0000516   19463.63672   19468.77539
  19621.0     0.0000510   19453.40820   19460.63281
  19321.0     0.0000518   19443.28125   19453.22852
  19474.0     0.0000514   19433.25586   19446.49609
  19423.0     0.0000515   19423.33594   19440.40430
  19346.0     0.0000517   19413.51758   19434.97266
  19379.0     0.0000516   19403.80273   19430.29492
  19463.0     0.0000514   19394.18945   19426.51953
  19644.0     0.0000509   19384.67969   19423.89258
  19401.0     0.0000515   19375.27148   19422.77539
  19347.0     0.0000517   19365.96289   19427.50977
  19269.0     0.0000519   19356.75586   19432.07227
  19541.0     0.0000512   19347.64648   19441.82422
  19706.0     0.0000507   19338.63672   19458.68164
  19569.0     0.0000511   19329.72070   19481.52539
  19859.0     0.0000504   19320.90039   19501.56445
  19637.0     0.0000509   19312.17188   19502.07031
  19528.0     0.0000512   19303.53516   19469.69141
  19286.0     0.0000519   19294.98828   19413.62109
  19275.0     0.0000519   19286.52734   19358.81250
  19471.0     0.0000514   19278.15039   19319.86328
  19258.0     0.0000519   19269.85742   19296.86719
  19353.0     0.0000517   19261.64453   19283.60938
  19004.0     0.0000526   19253.50781   19274.83203
  19123.0     0.0000523   19245.44922   19268.20313
  19503.0     0.0000513   19237.46094   19263.42773
  19374.0     0.0000516   19229.54492   19261.26953
  19460.0     0.0000514   19221.69531   19263.10547
  19312.0     0.0000518   19213.91016   19270.99219
  19304.0     0.0000518   19206.18945   19288.29492
  19345.0     0.0000517   19198.52734   19320.04688
  19306.0     0.0000518   19190.91992   19371.54102
  19631.0     0.0000509   19183.36914   19445.52930
  19574.0     0.0000511   19175.86719   19541.51758
  19583.0     0.0000511   19168.41406   19658.23047
  19766.0     0.0000506   19161.00781   19810.91992
  19671.0     0.0000508   19153.64258   19975.22852
  20052.0     0.0000499   19146.31836   20173.37109
  20489.0     0.0000488   19139.02930   20419.35742
  20548.0     0.0000487   19131.77539   20732.75391
  21101.0     0.0000474   19124.55273   21131.15234
  21723.0     0.0000460   19117.35742   21615.82813
  22325.0     0.0000448   19110.18945   22171.68164
  23125.0     0.0000432   19103.04492   22794.57227
  23293.0     0.0000429   19095.91992   23493.94922
  24281.0     0.0000412   19088.81250   24136.38867
  24301.0     0.0000412   19081.72266   24273.68359
  23700.0     0.0000422   19074.64258   23481.37695
  22128.0     0.0000452   19067.57422   22009.50977
  20715.0     0.0000483   19060.51367   20612.12500
  20178.0     0.0000496   19053.45898   19736.08789
  19737.0     0.0000507   19046.40625   19341.19141
  19326.0     0.0000517   19039.35742   19201.65430
  19166.0     0.0000522   19032.30273   19154.02148
  18915.0     0.0000529   19025.24805   19132.24414
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  4093.0      0.0002443   3887.37183    4037.23340
  4160.0      0.0002404   3886.89307    4034.12085
  4031.0      0.0002481   3886.48926    4031.70239
  3961.0      0.0002525   3886.14722    4029.94873
  4045.0      0.0002472   3885.85132    4028.56567
  4088.0      0.0002446   3885.58374    4028.00562
  4004.0      0.0002498   3885.32568    4027.95581
  4053.0      0.0002467   3885.05566    4028.36670
  4101.0      0.0002438   3884.75049    4029.15576
  4032.0      0.0002480   3884.38403    4030.24854
  3901.0      0.0002563   3883.92944    4031.55713
  4106.0      0.0002435   3883.35571    4032.98242
  3991.0      0.0002506   3882.62988    4034.40063
  3983.0     .            .             .
_pd_meas_number_of_points              5500
_pd_proc_number_of_points              5500


_reflns_number_total                   1248
_reflns_limit_h_min                    0
_reflns_limit_h_max                    16
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -16
_reflns_limit_l_max                    16
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               7.293
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
