data_SR3LA2GE6O18_publ

_pd_block_id
  2016-04-06T15:29|SR3LA2GE6O18|Tyutyunnik|STADI-P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2016-04-06T15:29
_audit_author_name                     Tyutyunnik
_audit_update_record
; 2016-04-06T15:29  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                0.01
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           96
_refine_ls_goodness_of_fit_all         1.43
_refine_ls_number_restraints           2
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic         ?
_chemical_name_common             "Strontium Lanthanum Germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Sr3 La2 (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      4.586
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      "not measured"

_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used    1360
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5

_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/Sr3La2Ge6O18/Sr3La2Ge6O1"
_cell_length_a                         14.18247(8)
_cell_length_b                         8.24753(5)
_cell_length_c                         15.65517(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.6279(4)
_cell_angle_gamma                      90.0
_cell_volume                           1831.080(24)
_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
Sr(1)   0.16218(14)  0.1174(5)    0.41319(12)  0.652(8)   Uiso   0.0316(7)     8
La
La(1)   0.16218(14)  0.1174(5)    0.41319(12)  0.348(8)   Uiso   0.0316(7)     8
Sr
Sr(2)   0.33451(13)  0.1264(4)    0.08156(11)  0.665(7)   Uiso   0.0259(7)     8
La
La(2)   0.33451(13)  0.1264(4)    0.08156(11)  0.335(7)   Uiso   0.0259(7)     8
Sr
Sr(3)   0.0          0.3827(4)    0.25         0.3650(7)  Uiso   0.0285(7)     4
La
La(3)   0.0          0.3827(4)    0.25         0.6350(7)  Uiso   0.0285(7)     4
Ge
Ge(1)   0.09427(20)  0.07120(31)  0.10012(20)  1.0        Uiso   0.0316(9)     8
Ge
Ge(2)   0.27338(17)  0.3713(5)    0.26763(14)  1.0        Uiso   0.0319(8)     8
Ge
Ge(3)   0.40331(21)  0.18030(32)  0.40456(22)  1.0        Uiso   0.0288(9)     8
O 
O(1)   -0.0033(9)    0.1785(15)   0.1363(8)    1.0        Uiso   0.0219(9)     8
O 
O(2)    0.0571(6)    0.1195(19)   0.5638(6)    1.0        Uiso   0.0219(9)     8
O 
O(3)    0.1549(8)    0.3674(20)   0.3026(6)    1.0        Uiso   0.0219(9)     8
O 
O(4)    0.1611(8)    0.1520(18)   0.0120(7)    1.0        Uiso   0.0219(9)     8
O 
O(5)    0.1767(8)    0.0558(13)   0.1875(7)    1.0        Uiso   0.0219(9)     8
O 
O(6)    0.2989(7)    0.3617(18)   0.1596(6)    1.0        Uiso   0.0219(9)     8
O 
O(7)    0.3193(8)    0.1996(14)   0.3200(8)    1.0        Uiso   0.0219(9)     8
O 
O(8)    0.3312(7)    0.1322(23)   0.4870(7)    1.0        Uiso   0.0219(9)     8
O 
O(9)    0.4969(9)    0.0696(14)   0.1312(7)    1.0        Uiso   0.0219(9)     8
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ge6 La2 O18 Sr3"
_chemical_formula_weight               1264.39
_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
  Sr(1)     O(1)             2.427(12)  .      2_555  N
  Sr(1)     O(2)              2.803(9)  .      1_555  N
  Sr(1)     O(3)             2.693(14)  .      1_555  N
  Sr(1)     O(4)             2.708(14)  .     -2_555  N
  Sr(1)     O(6)             2.462(14)  .    102_545  N
  Sr(1)     O(7)             2.762(11)  .      1_555  N
  Sr(1)     O(8)              2.652(9)  .      1_555  N
  Sr(1)     O(8)             2.590(18)  .   -101_556  N
  La(1)     O(1)             2.427(12)  .      2_555  N
  La(1)     O(2)              2.803(9)  .      1_555  N
  La(1)     O(3)             2.693(14)  .      1_555  N
  La(1)     O(4)             2.708(14)  .     -2_555  N
  La(1)     O(6)             2.462(14)  .    102_545  N
  La(1)     O(7)             2.762(11)  .      1_555  N
  La(1)     O(8)              2.652(9)  .      1_555  N
  La(1)     O(8)             2.590(18)  .   -101_556  N
  Sr(2)     O(3)             2.804(15)  .    102_545  N
  Sr(2)     O(4)             2.687(11)  .      1_555  N
  Sr(2)     O(4)             2.344(14)  .   -101_555  N
  Sr(2)     O(5)             2.860(11)  .      1_555  N
  Sr(2)     O(6)             2.351(14)  .      1_555  N
  Sr(2)     O(8)             2.596(17)  .     -2_554  N
  Sr(2)     O(9)             2.468(12)  .      1_555  N
  La(2)     O(3)             2.804(15)  .    102_545  N
  La(2)     O(4)             2.687(11)  .      1_555  N
  La(2)     O(4)             2.344(14)  .   -101_555  N
  La(2)     O(5)             2.860(11)  .      1_555  N
  La(2)     O(6)             2.351(14)  .      1_555  N
  La(2)     O(8)             2.596(17)  .     -2_554  N
  La(2)     O(9)             2.468(12)  .      1_555  N
  Sr(3)     O(1)             2.451(12)  .      1_555  N
  Sr(3)     O(1)             2.451(12)  .      2_555  N
  Sr(3)     O(3)             2.341(11)  .      1_555  N
  Sr(3)     O(3)             2.341(11)  .      2_555  N
  Sr(3)     O(9)             2.416(11)  .    101_455  N
  Sr(3)     O(9)             2.416(11)  .    102_555  N
  La(3)     O(1)             2.451(12)  .      1_555  N
  La(3)     O(1)             2.451(12)  .      2_555  N
  La(3)     O(3)             2.341(11)  .      1_555  N
  La(3)     O(3)             2.341(11)  .      2_555  N
  La(3)     O(9)             2.416(11)  .    101_455  N
  La(3)     O(9)             2.416(11)  .    102_555  N
  Ge(1)     Ge(2)             3.232(4)  .    102_545  N
  Ge(1)     Ge(3)           3.2250(23)  .    102_545  N
  Ge(1)     O(1)             1.743(14)  .      1_555  N
  Ge(1)     O(2)              3.351(9)  .      2_555  N
  Ge(1)     O(2)             1.752(14)  .     -2_554  N
  Ge(1)     O(4)             1.809(11)  .      1_555  N
  Ge(1)     O(5)             1.794(11)  .      1_555  N
  Ge(2)     Ge(3)             3.223(4)  .      1_555  N
  Ge(2)     O(3)             1.774(11)  .      1_555  N
  Ge(2)     O(5)             3.192(12)  .      1_555  N
  Ge(2)     O(5)             1.816(11)  .    102_555  N
  Ge(2)     O(6)             1.736(10)  .      1_555  N
  Ge(2)     O(7)             1.758(12)  .      1_555  N
  Ge(2)     O(7)             3.302(11)  .    102_555  N
  Ge(3)     O(2)             1.811(14)  .   -101_556  N
  Ge(3)     O(7)             1.778(12)  .      1_555  N
  Ge(3)     O(8)             1.703(12)  .      1_555  N
  Ge(3)     O(9)             1.779(12)  .      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
  O(1)      Sr(1)     O(2)               76.5(4)      2_555  .      1_555  N
  O(1)      Sr(1)     O(3)               66.9(4)      2_555  .      1_555  N
  O(1)      Sr(1)     O(4)              110.0(4)      2_555  .     -2_555  N
  O(1)      Sr(1)     O(6)              104.0(4)      2_555  .    102_545  N
  O(1)      Sr(1)     O(7)              122.2(5)      2_555  .      1_555  N
  O(1)      Sr(1)     O(8)              163.9(4)      2_555  .      1_555  N
  O(1)      Sr(1)     O(8)               93.1(4)      2_555  .   -101_556  N
  O(2)      Sr(1)     O(3)              121.2(4)      1_555  .      1_555  N
  O(2)      Sr(1)     O(4)               61.2(4)      1_555  .     -2_555  N
  O(2)      Sr(1)     O(6)              121.2(4)      1_555  .    102_545  N
  O(2)      Sr(1)     O(7)              151.9(4)      1_555  .      1_555  N
  O(2)      Sr(1)     O(8)             96.86(30)      1_555  .      1_555  N
  O(2)      Sr(1)     O(8)               60.3(4)      1_555  .   -101_556  N
  O(3)      Sr(1)     O(4)              174.3(4)      1_555  .     -2_555  N
  O(3)      Sr(1)     O(6)              111.5(4)      1_555  .    102_545  N
  O(3)      Sr(1)     O(7)             59.88(34)      1_555  .      1_555  N
  O(3)      Sr(1)     O(8)              105.8(4)      1_555  .      1_555  N
  O(3)      Sr(1)     O(8)               77.2(5)      1_555  .   -101_556  N
  O(4)      Sr(1)     O(6)             64.16(35)     -2_555  .    102_545  N
  O(4)      Sr(1)     O(7)              120.9(4)     -2_555  .      1_555  N
  O(4)      Sr(1)     O(8)               78.4(5)     -2_555  .      1_555  N
  O(4)      Sr(1)     O(8)            108.05(33)     -2_555  .   -101_556  N
  O(6)      Sr(1)     O(7)               77.3(4)    102_545  .      1_555  N
  O(6)      Sr(1)     O(8)               92.0(4)    102_545  .      1_555  N
  O(6)      Sr(1)     O(8)            162.71(32)    102_545  .   -101_556  N
  O(7)      Sr(1)     O(8)             59.21(35)      1_555  .      1_555  N
  O(7)      Sr(1)     O(8)               95.7(4)      1_555  .   -101_556  N
  O(8)      Sr(1)     O(8)               71.0(5)      1_555  .   -101_556  N
  O(1)      La(1)     O(2)               76.5(4)      2_555  .      1_555  N
  O(1)      La(1)     O(3)               66.9(4)      2_555  .      1_555  N
  O(1)      La(1)     O(4)              110.0(4)      2_555  .     -2_555  N
  O(1)      La(1)     O(6)              104.0(4)      2_555  .    102_545  N
  O(1)      La(1)     O(7)              122.2(5)      2_555  .      1_555  N
  O(1)      La(1)     O(8)              163.9(4)      2_555  .      1_555  N
  O(1)      La(1)     O(8)               93.1(4)      2_555  .   -101_556  N
  O(2)      La(1)     O(3)              121.2(4)      1_555  .      1_555  N
  O(2)      La(1)     O(4)               61.2(4)      1_555  .     -2_555  N
  O(2)      La(1)     O(6)              121.2(4)      1_555  .    102_545  N
  O(2)      La(1)     O(7)              151.9(4)      1_555  .      1_555  N
  O(2)      La(1)     O(8)             96.86(30)      1_555  .      1_555  N
  O(2)      La(1)     O(8)               60.3(4)      1_555  .   -101_556  N
  O(3)      La(1)     O(4)              174.3(4)      1_555  .     -2_555  N
  O(3)      La(1)     O(6)              111.5(4)      1_555  .    102_545  N
  O(3)      La(1)     O(7)             59.88(34)      1_555  .      1_555  N
  O(3)      La(1)     O(8)              105.8(4)      1_555  .      1_555  N
  O(3)      La(1)     O(8)               77.2(5)      1_555  .   -101_556  N
  O(4)      La(1)     O(6)             64.16(35)     -2_555  .    102_545  N
  O(4)      La(1)     O(7)              120.9(4)     -2_555  .      1_555  N
  O(4)      La(1)     O(8)               78.4(5)     -2_555  .      1_555  N
  O(4)      La(1)     O(8)            108.05(33)     -2_555  .   -101_556  N
  O(6)      La(1)     O(7)               77.3(4)    102_545  .      1_555  N
  O(6)      La(1)     O(8)               92.0(4)    102_545  .      1_555  N
  O(6)      La(1)     O(8)            162.71(32)    102_545  .   -101_556  N
  O(7)      La(1)     O(8)             59.21(35)      1_555  .      1_555  N
  O(7)      La(1)     O(8)               95.7(4)      1_555  .   -101_556  N
  O(8)      La(1)     O(8)               71.0(5)      1_555  .   -101_556  N
  O(3)      Sr(2)     O(4)              111.4(4)    102_545  .      1_555  N
  O(3)      Sr(2)     O(4)              175.1(4)    102_545  .   -101_555  N
  O(3)      Sr(2)     O(5)             60.45(32)    102_545  .      1_555  N
  O(3)      Sr(2)     O(6)              107.7(4)    102_545  .      1_555  N
  O(3)      Sr(2)     O(8)               75.1(4)    102_545  .     -2_554  N
  O(3)      Sr(2)     O(9)             66.97(30)    102_545  .      1_555  N
  O(4)      Sr(2)     O(4)               73.5(4)      1_555  .   -101_555  N
  O(4)      Sr(2)     O(5)             62.11(32)      1_555  .      1_555  N
  O(4)      Sr(2)     O(6)               86.8(4)      1_555  .      1_555  N
  O(4)      Sr(2)     O(8)               79.8(4)      1_555  .     -2_554  N
  O(4)      Sr(2)     O(9)              171.7(4)      1_555  .      1_555  N
  O(4)      Sr(2)     O(5)              123.2(4)   -101_555  .      1_555  N
  O(4)      Sr(2)     O(6)               71.8(4)   -101_555  .      1_555  N
  O(4)      Sr(2)     O(8)              106.5(4)   -101_555  .     -2_554  N
  O(4)      Sr(2)     O(9)              108.3(4)   -101_555  .      1_555  N
  O(5)      Sr(2)     O(6)               72.1(4)      1_555  .      1_555  N
  O(5)      Sr(2)     O(8)               98.8(4)      1_555  .     -2_554  N
  O(5)      Sr(2)     O(9)              120.8(4)      1_555  .      1_555  N
  O(6)      Sr(2)     O(8)            166.34(33)      1_555  .     -2_554  N
  O(6)      Sr(2)     O(9)              101.4(4)      1_555  .      1_555  N
  O(8)      Sr(2)     O(9)             91.99(34)     -2_554  .      1_555  N
  O(3)      La(2)     O(4)              111.4(4)    102_545  .      1_555  N
  O(3)      La(2)     O(4)              175.1(4)    102_545  .   -101_555  N
  O(3)      La(2)     O(5)             60.45(32)    102_545  .      1_555  N
  O(3)      La(2)     O(6)              107.7(4)    102_545  .      1_555  N
  O(3)      La(2)     O(8)               75.1(4)    102_545  .     -2_554  N
  O(3)      La(2)     O(9)             66.97(30)    102_545  .      1_555  N
  O(4)      La(2)     O(4)               73.5(4)      1_555  .   -101_555  N
  O(4)      La(2)     O(5)             62.11(32)      1_555  .      1_555  N
  O(4)      La(2)     O(6)               86.8(4)      1_555  .      1_555  N
  O(4)      La(2)     O(8)               79.8(4)      1_555  .     -2_554  N
  O(4)      La(2)     O(9)              171.7(4)      1_555  .      1_555  N
  O(4)      La(2)     O(5)              123.2(4)   -101_555  .      1_555  N
  O(4)      La(2)     O(6)               71.8(4)   -101_555  .      1_555  N
  O(4)      La(2)     O(8)              106.5(4)   -101_555  .     -2_554  N
  O(4)      La(2)     O(9)              108.3(4)   -101_555  .      1_555  N
  O(5)      La(2)     O(6)               72.1(4)      1_555  .      1_555  N
  O(5)      La(2)     O(8)               98.8(4)      1_555  .     -2_554  N
  O(5)      La(2)     O(9)              120.8(4)      1_555  .      1_555  N
  O(6)      La(2)     O(8)            166.34(33)      1_555  .     -2_554  N
  O(6)      La(2)     O(9)              101.4(4)      1_555  .      1_555  N
  O(8)      La(2)     O(9)             91.99(34)     -2_554  .      1_555  N
  O(1)      Sr(3)     O(1)               93.2(6)      1_555  .      2_555  N
  O(1)      Sr(3)     O(3)              103.2(5)      1_555  .      1_555  N
  O(1)      Sr(3)     O(3)               72.4(4)      1_555  .      2_555  N
  O(1)      Sr(3)     O(9)               83.1(4)      1_555  .    101_455  N
  O(1)      Sr(3)     O(9)              176.2(5)      1_555  .    102_555  N
  O(1)      Sr(3)     O(3)               72.4(4)      2_555  .      1_555  N
  O(1)      Sr(3)     O(3)              103.2(5)      2_555  .      2_555  N
  O(1)      Sr(3)     O(9)              176.2(5)      2_555  .    101_455  N
  O(1)      Sr(3)     O(9)               83.1(4)      2_555  .    102_555  N
  O(3)      Sr(3)     O(3)              173.8(8)      1_555  .      2_555  N
  O(3)      Sr(3)     O(9)              108.3(4)      1_555  .    101_455  N
  O(3)      Sr(3)     O(9)               75.8(4)      1_555  .    102_555  N
  O(3)      Sr(3)     O(9)               75.8(4)      2_555  .    101_455  N
  O(3)      Sr(3)     O(9)              108.3(4)      2_555  .    102_555  N
  O(9)      Sr(3)     O(9)              100.7(6)    101_455  .    102_555  N
  O(1)      La(3)     O(1)               93.2(6)      1_555  .      2_555  N
  O(1)      La(3)     O(3)              103.2(5)      1_555  .      1_555  N
  O(1)      La(3)     O(3)               72.4(4)      1_555  .      2_555  N
  O(1)      La(3)     O(9)               83.1(4)      1_555  .    101_455  N
  O(1)      La(3)     O(9)              176.2(5)      1_555  .    102_555  N
  O(1)      La(3)     O(3)               72.4(4)      2_555  .      1_555  N
  O(1)      La(3)     O(3)              103.2(5)      2_555  .      2_555  N
  O(1)      La(3)     O(9)              176.2(5)      2_555  .    101_455  N
  O(1)      La(3)     O(9)               83.1(4)      2_555  .    102_555  N
  O(3)      La(3)     O(3)              173.8(8)      1_555  .      2_555  N
  O(3)      La(3)     O(9)              108.3(4)      1_555  .    101_455  N
  O(3)      La(3)     O(9)               75.8(4)      1_555  .    102_555  N
  O(3)      La(3)     O(9)               75.8(4)      2_555  .    101_455  N
  O(3)      La(3)     O(9)              108.3(4)      2_555  .    102_555  N
  O(9)      La(3)     O(9)              100.7(6)    101_455  .    102_555  N
  O(1)      Ge(1)     O(2)               71.6(5)      1_555  .      2_555  N
  O(1)      Ge(1)     O(2)              108.9(5)      1_555  .     -2_554  N
  O(1)      Ge(1)     O(4)              119.0(6)      1_555  .      1_555  N
  O(1)      Ge(1)     O(5)              107.5(5)      1_555  .      1_555  N
  O(2)      Ge(1)     O(2)               70.7(5)      2_555  .     -2_554  N
  O(2)      Ge(1)     O(4)               73.1(4)      2_555  .      1_555  N
  O(2)      Ge(1)     O(5)              177.2(5)      2_555  .      1_555  N
  O(2)      Ge(1)     O(4)              104.0(5)     -2_554  .      1_555  N
  O(2)      Ge(1)     O(5)              112.0(5)     -2_554  .      1_555  N
  O(4)      Ge(1)     O(5)              105.4(5)      1_555  .      1_555  N
  O(3)      Ge(2)     O(5)               72.7(5)      1_555  .      1_555  N
  O(3)      Ge(2)     O(5)              105.2(6)      1_555  .    102_555  N
  O(3)      Ge(2)     O(6)              120.6(5)      1_555  .      1_555  N
  O(3)      Ge(2)     O(7)              100.9(6)      1_555  .      1_555  N
  O(3)      Ge(2)     O(7)               76.6(5)      1_555  .    102_555  N
  O(5)      Ge(2)     O(5)            177.37(32)      1_555  .    102_555  N
  O(5)      Ge(2)     O(6)               70.9(5)      1_555  .      1_555  N
  O(5)      Ge(2)     O(7)               71.5(4)      1_555  .      1_555  N
  O(5)      Ge(2)     O(7)            109.74(23)      1_555  .    102_555  N
  O(5)      Ge(2)     O(6)              109.3(6)    102_555  .      1_555  N
  O(5)      Ge(2)     O(7)              110.7(4)    102_555  .      1_555  N
  O(5)      Ge(2)     O(7)               68.0(4)    102_555  .    102_555  N
  O(6)      Ge(2)     O(7)              109.8(6)      1_555  .      1_555  N
  O(6)      Ge(2)     O(7)               73.7(5)      1_555  .    102_555  N
  O(7)      Ge(2)     O(7)            176.57(24)      1_555  .    102_555  N
  O(2)      Ge(3)     O(7)              109.0(5)   -101_556  .      1_555  N
  O(2)      Ge(3)     O(8)              101.1(6)   -101_556  .      1_555  N
  O(2)      Ge(3)     O(9)              108.0(5)   -101_556  .      2_655  N
  O(7)      Ge(3)     O(8)              100.5(5)      1_555  .      1_555  N
  O(7)      Ge(3)     O(9)              109.9(5)      1_555  .      2_655  N
  O(8)      Ge(3)     O(9)              127.3(7)      1_555  .      2_655  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
  La         8.0    0.000    0.000
 20.5780 2.94817 19.5990 0.24448 11.3727 18.7726 3.28719 133.124 2.14678 
  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              0.0209
_pd_proc_ls_prof_wR_factor             0.0274
_pd_proc_ls_prof_wR_expected           0.0193
_refine_ls_R_Fsqd_factor               0.02564

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    2237.32     2:   -2291.94     3:    927.534     4:   -384.098    
      5:    27.9523     6:    98.9539     7:   -77.5796     8:    40.0889    
      9:   -4.62181    10:   -2.81286    11:   -15.1745    12:    25.8417    
     13:   -19.3666    14:   -2.83241    15:    23.5362    16:   -18.0465    
     17:    7.37433    18:   5.040190E-0219:   -4.86310    20:  -0.819393    
     21:    11.8224    22:   -13.9586    23:    2.06056    24:    9.17456    
     25:   -11.9306    26:    11.7330    27:   -7.10482    28:   0.223496    
     29:    3.95530    30:   -4.90444    31:    11.4128    32:   -4.49982    
     33:    2.85616    34:   -1.31042    35:  -0.525567    36:    2.98015    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.89461E-01     0.0000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        1.0
_exptl_absorpt_correction_T_max        1.0
# 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)   =    0.000 #2(GV)   =    0.000 #3(GW)   =   10.185
 #4(GP)   =    0.000 #5(LX)   =    1.267 #6(LY)   =   13.877
 #7(S/L)  =   0.0230 #8(H/L)  =   0.0230
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=   -10.64 #12(ptec)=     0.02 #13(sfec)=     0.00
 #14(L11) =   -0.021 #15(L22) =   -0.064 #16(L33) =    0.038
 #17(L12) =    0.032 #18(L13) =    0.001 #19(L23) =    0.009
 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                 2016-04-06T15:29:00
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              119.98
_pd_meas_2theta_range_inc              0.02
_pd_proc_2theta_range_min              4.96653
_pd_proc_2theta_range_max              119.94653
_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
  5561.0     0.0001798   5650.83398   5650.81738
  5537.0     0.0001806   5645.92139   5645.90869
  5738.0     0.0001743   5641.39209   5641.38281
  5547.0     0.0001803   5637.22070   5637.21484
  5668.0     0.0001764   5633.38574   5633.38232
  5800.0     0.0001724   5629.86328   5629.86230
  5559.0     0.0001799   5626.63330   5626.63477
  5649.0     0.0001770   5623.67529   5623.67822
  5697.0     0.0001755   5620.96973   5620.97461
  5692.0     0.0001757   5618.49902   5618.50488
  5554.0     0.0001801   5616.24463   5616.25195
  5630.0     0.0001776   5614.19141   5614.19922
  5580.0     0.0001792   5612.32178   5612.33057
  5735.0     0.0001744   5610.62207   5610.63135
  5613.0     0.0001782   5609.07764   5609.08691
  5545.0     0.0001803   5607.67480   5607.68457
  5571.0     0.0001795   5606.40088   5606.41113
  5562.0     0.0001798   5605.24365   5605.25391
  5776.0     0.0001731   5604.19189   5604.20215
  5471.0     0.0001828   5603.23535   5603.24512
  5592.0     0.0001788   5602.36230   5602.37207
  5587.0     0.0001790   5601.56494   5601.57422
  5686.0     0.0001759   5600.83252   5600.84131
  5752.0     0.0001739   5600.15771   5600.16650
  5677.0     0.0001761   5599.53223   5599.54053
  5516.0     0.0001813   5598.94873   5598.95654
  5626.0     0.0001777   5598.40039   5598.40723
  5602.0     0.0001785   5597.87988   5597.88672
  5613.0     0.0001782   5597.38232   5597.38818
  5436.0     0.0001840   5596.90137   5596.90674
  5503.0     0.0001817   5596.43213   5596.43652
  5536.0     0.0001806   5595.96924   5595.97314
  5686.0     0.0001759   5595.50879   5595.51221
  5702.0     0.0001754   5595.04688   5595.04980
  5514.0     0.0001814   5594.57910   5594.58154
  5607.0     0.0001783   5594.10254   5594.10449
  5547.0     0.0001803   5593.61426   5593.61523
  5517.0     0.0001813   5593.11035   5593.11133
  5643.0     0.0001772   5592.59033   5592.59033
  5599.0     0.0001786   5592.04980   5592.04980
  5518.0     0.0001812   5591.48877   5591.48779
  5538.0     0.0001806   5590.90381   5590.90234
  5571.0     0.0001795   5590.29395   5590.29199
  5607.0     0.0001783   5589.65820   5589.65625
  5471.0     0.0001828   5588.99561   5588.99316
  5498.0     0.0001819   5588.30469   5588.30225
  5689.0     0.0001758   5587.58545   5587.58203
  5572.0     0.0001795   5586.83691   5586.83350
  5664.0     0.0001766   5586.05811   5586.05469
  5544.0     0.0001804   5585.25000   5585.24609
  5528.0     0.0001809   5584.41211   5584.40820
  5571.0     0.0001795   5583.54443   5583.54004
  5734.0     0.0001744   5582.64746   5582.64258
  5520.0     0.0001812   5581.72070   5581.71582
  5601.0     0.0001785   5580.76514   5580.76025
  5550.0     0.0001802   5579.78125   5579.77637
  5547.0     0.0001803   5578.76953   5578.76465
  5551.0     0.0001801   5577.73096   5577.72607
  5586.0     0.0001790   5576.66602   5576.66113
  5505.0     0.0001817   5575.57617   5575.57129
  5660.0     0.0001767   5574.46143   5574.45654
  5515.0     0.0001813   5573.32275   5573.31787
  5571.0     0.0001795   5572.16211   5572.15771
  5590.0     0.0001789   5570.97998   5570.97559
  5698.0     0.0001755   5569.77783   5569.77344
  5570.0     0.0001795   5568.55615   5568.55176
  5663.0     0.0001766   5567.31641   5567.31201
  5618.0     0.0001780   5566.06006   5566.05615
  5567.0     0.0001796   5564.78809   5564.78418
  5538.0     0.0001806   5563.50195   5563.49805
  5480.0     0.0001825   5562.20264   5562.19922
  5531.0     0.0001808   5560.89160   5560.88818
  5519.0     0.0001812   5559.56982   5559.56689
  5529.0     0.0001809   5558.23877   5558.23584
  5529.0     0.0001809   5556.89990   5556.89746
  5597.0     0.0001787   5555.55371   5555.55176
  5606.0     0.0001784   5554.20264   5554.20068
  5651.0     0.0001770   5552.84717   5552.84521
  5550.0     0.0001802   5551.48828   5551.48682
  5651.0     0.0001770   5550.12793   5550.12695
  5529.0     0.0001809   5548.76660   5548.76563
  5531.0     0.0001808   5547.40625   5547.40576
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  4017.0     0.0002489   1985.31177   4192.82373
  3529.0     0.0002834   1984.75989   3664.93042
  2996.0     0.0003338   1984.20862   3105.99414
  2607.0     0.000384    1983.65796   2677.26660
  2353.0     0.000425    1983.10803   2404.17969
  2321.0     0.000431    1982.55859   2251.57861
  2241.0     0.000446    1982.00977   2174.28882
  2167.0     0.000461    1981.46167   2139.10718
  2088.0     0.000479    1980.91406   2130.79565
  2075.0     0.000482    1980.36707   2145.70313
  2146.0     0.000466    1979.82043   2181.73047
  2215.0     0.000451    1979.27454   2228.75293
  2298.0     0.000435    1978.72900   2264.44336
  2284.0     0.000438    1978.18384   2260.62769
  2198.0     0.000455    1977.63928   2211.43530
  2126.0     0.000470    1977.09509   2144.82373
  2082.0     0.000480    1976.55139   2087.79858
  2044.0     0.000489    1976.00781   2049.53418
  2155.0     0.000464    1975.46484   2027.57849
  2016.0     0.000496    1974.92236   2015.73120
  2009.0     0.000498    1974.38000   2008.91626
  2041.0     0.000490    1973.83801   2004.38013
  2033.0     0.000492    1973.29639   2000.95801
  2095.0     0.000477    1972.75488   1998.20337
  1947.0     0.000514    1972.21387   1995.92603
  2057.0     0.000486    1971.67285   1994.02429
  1999.0     0.000500    1971.13220   1992.43677
  2008.0     0.000498    1970.59167   1991.12451
  2138.0     0.000468    1970.05151   1990.44397
  2030.0     0.000493    1969.51147   1989.64819
  2006.0     0.000499    1968.97156   1989.11243
  1980.0     0.000505    1968.43176   1988.86743
  2019.0     0.000495    1967.89209   1988.97058
  1979.0     0.000505    1967.35254   1989.53491
  1963.0     0.000509    1966.81311   1990.80371
  1975.0     0.000506    1966.27380   1993.34302
  2029.0     0.000493    1965.73450   1998.43384
  1980.0     0.000505    1965.19519   2008.62329
  2078.0     0.000481    1964.65613   2029.65125
  2086.0     0.000479    1964.11694   2063.02002
  2123.0     0.000471    1963.57764   2112.23901
  2076.0     0.000482    1963.03845   2171.26294
  2139.0     0.000468    1962.49927   2223.15894
  2084.0     0.000480    1961.95996   2246.29126
  2092.0     0.000478    1961.42053   2228.97070
  2144.0     0.000466    1960.88123   2185.44800
  2164.0     0.000462    1960.34180   2138.99927
  2118.0     0.000472    1959.80212   2097.62402
  2044.0     0.000489    1959.26233   2061.51318
  2003.0     0.000499    1958.72253   2033.46924
  2091.0     0.000478    1958.18250   2014.80737
  2004.0     0.000499    1957.64233   2004.39246
  2029.0     0.000493    1957.10193   2000.23181
  2042.0     0.000490    1956.56152   2000.15527
  1947.0     0.000514    1956.02087   2002.22046
  2071.0     0.000483    1955.47986   2005.09192
  1925.0     0.000519    1954.93872   2008.54675
  1976.0     0.000506    1954.39734   2014.23303
  1924.0     0.000520    1953.85571   2023.74475
  1970.0     0.000508    1953.31372   2036.85522
  2041.0     0.000490    1952.77161   2048.79712
  2056.0     0.000486    1952.22925   2055.37134
  2070.0     0.000483    1951.68640   2053.92896
  2048.0     0.000488    1951.14343   2048.92944
  2034.0     0.000492    1950.59998   2046.36072
  2039.0     0.000490    1950.05627   2050.46436
  2021.0     0.000495    1949.51221   2066.63794
  2165.0     0.000462    1948.96777   2103.44092
  2168.0     0.000461    1948.42297   2173.44873
  2250.0     0.000444    1947.87769   2298.88525
  2469.0     0.000405    1947.33228   2492.02930
  2779.0     0.000360    1946.78638   2741.64551
  3070.0     0.0003257   1946.23999   2990.62207
  3134.0     0.0003191   1945.69312   3142.63574
  3127.0     0.0003198   1945.14587   3099.71655
  2864.0     0.0003492   1944.59827   2875.25732
  2645.0     0.000378    1944.05017   2600.13232
  2379.0     0.000420    1943.50159   2369.48901
  2195.0     0.000456    1942.95276   2211.32178
  2119.0     0.000472    1942.40320   2117.03296
  2176.0     0.000460    1941.85315   2065.57178
  2048.0     0.000488    1941.30273   2037.94263
  2010.0     0.000498    1940.75171   2022.23645
  2008.0     0.000498    1940.20020   2012.54431
  2011.0     0.000497    1939.64819   2006.31116
  2013.0     0.000497    1939.09570   2002.46582
  1976.0     0.000506    1938.54260   2000.53979
  1970.0     0.000508    1937.98901   2000.35938
  1993.0     0.000502    1937.43494   2001.97803
  2000.0     0.000500    1936.88013   2005.78345
  2001.0     0.000500    1936.32483   2012.87646
  2011.0     0.000497    1935.76892   2025.92773
  2084.0     0.000480    1935.21252   2050.48242
  2028.0     0.000493    1934.65540   2095.78857
  2269.0     0.000441    1934.09778   2172.87207
  2303.0     0.000434    1933.53967   2287.02368
  2383.0     0.000420    1932.98083   2424.40479
  2549.0     0.000392    1932.42139   2545.17212
  2568.0     0.000389    1931.86133   2595.98340
  2576.0     0.000388    1931.30066   2549.30078
  2457.0     0.000407    1930.73926   2462.19531
  2475.0     0.000404    1930.17725   2419.89282
  2482.0     0.000403    1929.61462   2481.69800
  2717.0     0.000368    1929.05151   2683.01880
  2786.0     0.000359    1928.48755   3027.85132
  3331.0     0.0003002   1927.92297   3458.55884
  3702.0     0.0002701   1927.35767   3835.40332
  3771.0     0.0002652   1926.79175   3970.46973
  3518.0     0.0002843   1926.22510   3742.88208
  3131.0     0.0003194   1925.65796   3291.02954
  2794.0     0.000358    1925.09009   2838.40869
  2371.0     0.000422    1924.52148   2496.73730
  2223.0     0.000450    1923.95215   2280.07642
  2145.0     0.000466    1923.38208   2158.44458
  2123.0     0.000471    1922.81140   2093.94653
  2104.0     0.000475    1922.23999   2058.84839
  1988.0     0.000503    1921.66785   2038.06287
  1980.0     0.000505    1921.09509   2024.99744
  2047.0     0.000489    1920.52148   2016.96899
  2115.0     0.000473    1919.94727   2013.13049
  1957.0     0.000511    1919.37244   2013.78613
  1984.0     0.000504    1918.79675   2020.79138
  2080.0     0.000481    1918.22034   2038.68738
  2058.0     0.000486    1917.64307   2075.95557
  2168.0     0.000461    1917.06519   2144.59644
  2228.0     0.000449    1916.48657   2255.97461
  2402.0     0.000416    1915.90723   2408.96777
  2673.0     0.000374    1915.32715   2574.97217
  2775.0     0.000360    1914.74646   2695.54199
  2718.0     0.000368    1914.16492   2702.97876
  2585.0     0.000387    1913.58264   2584.59717
  2435.0     0.000411    1912.99963   2418.80835
  2361.0     0.000424    1912.41589   2279.16479
  2133.0     0.000469    1911.83130   2191.52148
  2089.0     0.000479    1911.24609   2149.07739
  2135.0     0.000468    1910.66003   2129.15039
  2141.0     0.000467    1910.07336   2107.48608
  2127.0     0.000470    1909.48596   2073.41406
  2026.0     0.000494    1908.89771   2034.90039
  2019.0     0.000495    1908.30872   2001.62451
  1953.0     0.000512    1907.71887   1984.75598
  2053.0     0.000487    1907.12842   1968.58813
  2028.0     0.000493    1906.53723   1958.38062
  2032.0     0.000492    1905.94519   1950.87036
  1933.0     0.000517    1905.35254   1946.47693
  1854.0     0.000539    1904.75903   1943.27136
  1931.0     0.000518    1904.16479   1940.80798
  1875.0     0.000533    1903.56995   1938.87170
  1951.0     0.000513    1902.97412   1937.35352
  1916.0     0.000522    1902.37769   1936.19873
  1926.0     0.000519    1901.78040   1935.38745
  1885.0     0.000531    1901.18250   1934.92163
  1938.0     0.000516    1900.58386   1934.80298
  1924.0     0.000520    1899.98450   1934.98145
  1892.0     0.000529    1899.38440   1935.35242
  1917.0     0.000522    1898.78333   1935.75757
  1882.0     0.000531    1898.18176   1936.39783
  1894.0     0.000528    1897.57935   1936.82275
  2009.0     0.000498    1896.97620   1937.38562
  1937.0     0.000516    1896.37244   1938.33142
  1921.0     0.000521    1895.76782   1939.78503
  1934.0     0.000517    1895.16272   1941.80286
  1903.0     0.000525    1894.55652   1944.47559
  1951.0     0.000513    1893.94983   1947.94666
  1960.0     0.000510    1893.34241   1952.37683
  1961.0     0.000510    1892.73413   1958.01318
  1871.0     0.000534    1892.12537   1965.11157
  1959.0     0.000510    1891.51563   1973.58472
  1979.0     0.000505    1890.90540   1984.72009
  1976.0     0.000506    1890.29431   2000.62708
  1895.0     0.000528    1889.68274   2023.94031
  1988.0     0.000503    1889.07031   2060.16187
  2137.0     0.000468    1888.45715   2126.34863
  2305.0     0.000434    1887.84338   2249.09131
  2449.0     0.000408    1887.22876   2462.86450
  2869.0     0.0003486   1886.61365   2809.29932
  3371.0     0.0002966   1885.99780   3228.00879
  3622.0     0.0002761   1885.38110   3629.47876
  3759.0     0.0002660   1884.76404   3834.60620
  3553.0     0.0002815   1884.14612   3694.74805
  3218.0     0.0003108   1883.52759   3292.02930
  2768.0     0.000361    1882.90833   2853.82104
  2555.0     0.000391    1882.28833   2511.56250
  2277.0     0.000439    1881.66785   2292.32568
  2268.0     0.000441    1881.04663   2170.99878
  2115.0     0.000473    1880.42480   2109.81494
  2012.0     0.000497    1879.80237   2079.75732
  2010.0     0.000498    1879.17920   2064.62915
  2086.0     0.000479    1878.55542   2057.30249
  2041.0     0.000490    1877.93103   2054.90601
  2072.0     0.000483    1877.30591   2056.28491
  2095.0     0.000477    1876.68042   2060.96753
  2075.0     0.000482    1876.05408   2068.82666
  2042.0     0.000490    1875.42712   2079.98120
  1995.0     0.000501    1874.79968   2094.77954
  2135.0     0.000468    1874.17175   2113.82373
  2079.0     0.000481    1873.54309   2138.03174
  2150.0     0.000465    1872.91370   2168.75757
  2266.0     0.000441    1872.28394   2207.35522
  2322.0     0.000431    1871.65344   2258.21094
  2352.0     0.000425    1871.02246   2326.02173
  2486.0     0.000402    1870.39087   2421.78418
  2753.0     0.000363    1869.75867   2570.88721
  3297.0     0.0003033   1869.12610   2831.02100
  3797.0     0.0002634   1868.49280   3316.74023
  4735.0     0.0002112   1867.85901   4208.80176
  6187.0     0.0001616   1867.22461   5703.45264
  8299.0     0.0001205   1866.58972   7853.03076
  10288.0    0.0000972   1865.95435   10312.47754
  12115.0    0.0000825   1865.31836   12225.54199
  12213.0    0.0000819   1864.68188   12520.09668
  10594.0    0.0000944   1864.04504   10849.00879
  8059.0     0.0001241   1863.40759   8299.59375
  5787.0     0.0001728   1862.76953   6003.92920
  4337.0     0.0002306   1862.13098   4393.31348
  3345.0     0.0002990   1861.49207   3440.99121
  2920.0     0.0003425   1860.85266   2940.99170
  2671.0     0.000374    1860.21277   2691.11792
  2514.0     0.000398    1859.57227   2564.44043
  2405.0     0.000416    1858.93140   2502.69482
  2524.0     0.000396    1858.29016   2488.59961
  2483.0     0.000403    1857.64832   2526.53735
  2626.0     0.000381    1857.00623   2632.16455
  2847.0     0.000351    1856.36353   2821.15625
  3105.0     0.0003221   1855.72046   3088.98511
  3358.0     0.0002978   1855.07690   3387.80005
  3559.0     0.0002810   1854.43298   3619.34766
  3666.0     0.0002728   1853.78857   3687.31982
  3604.0     0.0002775   1853.14404   3550.97241
  3214.0     0.0003111   1852.49878   3287.55542
  2991.0     0.0003343   1851.85327   3043.40063
  2849.0     0.000351    1851.20728   2902.00342
  2909.0     0.0003438   1850.56104   2885.52612
  2870.0     0.0003484   1849.91418   2998.86816
  3301.0     0.0003029   1849.26721   3262.89526
  3627.0     0.0002757   1848.61975   3721.11157
  4439.0     0.0002253   1847.97205   4417.26953
  5521.0     0.0001811   1847.32397   5353.09033
  6608.0     0.0001513   1846.67542   6485.60986
  7778.0     0.0001286   1846.02661   7799.45703
  9472.0     0.0001056   1845.37756   9476.30176
  12064.0    0.0000829   1844.72815   11965.53906
  15582.0    0.0000642   1844.07837   15461.64844
  19972.0    0.0000501   1843.42822   19287.99023
  21802.0    0.0000459   1842.77795   21855.01172
  21359.0    0.0000468   1842.12744   21412.39453
  17486.0    0.0000572   1841.47644   17914.89063
  12936.0    0.0000773   1840.82532   13385.97363
  9268.0     0.0001079   1840.17371   9478.47363
  6746.0     0.0001482   1839.52197   6728.31836
  5352.0     0.0001868   1838.87000   5029.09619
  4292.0     0.0002330   1838.21765   4041.44873
  3573.0     0.0002799   1837.56519   3454.39722
  3131.0     0.0003194   1836.91260   3083.83301
  2781.0     0.000360    1836.25964   2832.14624
  2580.0     0.000388    1835.60645   2653.06567
  2445.0     0.000409    1834.95300   2521.86279
  2443.0     0.000409    1834.29944   2422.84814
  2332.0     0.000429    1833.64563   2346.58838
  2170.0     0.000461    1832.99158   2287.55322
  2220.0     0.000450    1832.33740   2243.67773
  2178.0     0.000459    1831.68311   2214.67529
  2192.0     0.000456    1831.02869   2201.42065
  2204.0     0.000454    1830.37390   2201.91333
  2223.0     0.000450    1829.71912   2207.65259
  2170.0     0.000461    1829.06396   2203.54834
  2158.0     0.000463    1828.40894   2176.08081
  2112.0     0.000473    1827.75366   2129.40601
  2086.0     0.000479    1827.09814   2080.25537
  2050.0     0.000488    1826.44263   2040.30969
  2028.0     0.000493    1825.78699   2011.73633
  1981.0     0.000505    1825.13123   1992.14819
  2019.0     0.000495    1824.47546   1978.16882
  1933.0     0.000517    1823.81946   1969.04602
  2007.0     0.000498    1823.16345   1960.05676
  1974.0     0.000507    1822.50720   1952.28137
  1886.0     0.000530    1821.85095   1945.44592
  2001.0     0.000500    1821.19470   1939.40039
  1960.0     0.000510    1820.53845   1934.04529
  1991.0     0.000502    1819.88220   1921.60034
  1919.0     0.000521    1819.22559   1917.65149
  2003.0     0.000499    1818.56921   1914.23706
  1956.0     0.000511    1817.91260   1911.35986
  1929.0     0.000518    1817.25610   1909.07092
  1956.0     0.000511    1816.59961   1907.47485
  1909.0     0.000524    1815.94299   1906.70496
  1891.0     0.000529    1815.28650   1906.81946
  1898.0     0.000527    1814.63000   1907.63989
  1907.0     0.000524    1813.97339   1908.66174
  1923.0     0.000520    1813.31677   1909.26282
  1892.0     0.000529    1812.66028   1909.34473
  1926.0     0.000519    1812.00378   1909.73376
  1949.0     0.000513    1811.34729   1911.29456
  1932.0     0.000518    1810.69092   1914.49219
  1905.0     0.000525    1810.03455   1919.58984
  1868.0     0.000535    1809.37842   1926.56763
  1979.0     0.000505    1808.72217   1936.84961
  2017.0     0.000496    1808.06592   1951.90967
  1956.0     0.000511    1807.40979   1975.94531
  1937.0     0.000516    1806.75391   2017.50769
  2044.0     0.000489    1806.09790   2091.14380
  2127.0     0.000470    1805.44202   2215.26782
  2316.0     0.000432    1804.78625   2403.07422
  2591.0     0.000386    1804.13074   2645.71631
  2785.0     0.000359    1803.47534   2887.54956
  2924.0     0.0003420   1802.81995   3012.11353
  2937.0     0.0003405   1802.16467   2943.20435
  2817.0     0.000355    1801.50952   2767.60718
  2611.0     0.000383    1800.85449   2613.86621
  2490.0     0.000402    1800.19958   2549.99243
  2560.0     0.000391    1799.54504   2586.08447
  2618.0     0.000382    1798.89050   2686.59644
  2644.0     0.000378    1798.23621   2772.10718
  2728.0     0.000367    1797.58203   2783.14648
  2743.0     0.000365    1796.92798   2732.82202
  2723.0     0.000367    1796.27417   2723.98730
  2683.0     0.000373    1795.62048   2783.73315
  2906.0     0.0003441   1794.96704   2954.28491
  3240.0     0.0003086   1794.31384   3271.65723
  3747.0     0.0002669   1793.66077   3699.93018
  4217.0     0.0002371   1793.00806   4091.22705
  4529.0     0.0002208   1792.35547   4248.56689
  4486.0     0.0002229   1791.70313   4126.67627
  4020.0     0.0002488   1791.05103   3803.94678
  3649.0     0.0002740   1790.39905   3411.55811
  3132.0     0.0003193   1789.74731   3064.42310
  2777.0     0.000360    1789.09595   2791.89404
  2477.0     0.000404    1788.44482   2599.41357
  2508.0     0.000399    1787.79407   2485.02979
  2421.0     0.000413    1787.14343   2422.68213
  2464.0     0.000406    1786.49304   2388.67041
  2336.0     0.000428    1785.84302   2394.31055
  2395.0     0.000418    1785.19324   2465.73438
  2587.0     0.000387    1784.54382   2612.89014
  2818.0     0.000355    1783.89453   2811.65552
  3017.0     0.0003315   1783.24561   3007.40356
  3164.0     0.0003161   1782.59717   3111.81128
  3201.0     0.0003124   1781.94885   3078.58350
  3131.0     0.0003194   1781.30090   3001.42969
  3017.0     0.0003315   1780.65320   3032.46777
  3114.0     0.0003211   1780.00598   3251.80835
  3488.0     0.0002867   1779.35901   3634.22778
  3949.0     0.0002532   1778.71228   4005.74951
  4141.0     0.0002415   1778.06604   4075.63159
  3948.0     0.0002533   1777.42004   3736.69312
  3389.0     0.0002951   1776.77454   3217.00708
  2848.0     0.000351    1776.12927   2741.21362
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  1981.0     0.000505    1594.92908   1957.25159
  1901.0     0.000526    1594.51123   1937.55920
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  1896.0     0.000527    1593.67761   1921.64502
  1907.0     0.000524    1593.26147   1924.26685
  1879.0     0.000532    1592.84583   1935.01270
  1802.0     0.000555    1592.43079   1956.39587
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  2124.0     0.000471    1591.18860   2154.69116
  2286.0     0.000437    1590.77551   2304.88574
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  3331.0     0.0003002   1589.53943   3259.65601
  3795.0     0.0002635   1589.12842   3846.41821
  4455.0     0.0002245   1588.71777   4590.42139
  5018.0     0.0001993   1588.30762   5321.95996
  5364.0     0.0001864   1587.89807   5645.14404
  5048.0     0.0001981   1587.48889   5278.76758
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  3671.0     0.0002724   1586.67200   3629.94189
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  2254.0     0.000444    1585.04358   2045.99902
  2123.0     0.000471    1584.63770   1950.01758
  2038.0     0.000491    1584.23206   1890.81665
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  2987.0     0.0003348   1279.95740   2905.30762
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  869.0     .            .            .
_pd_meas_number_of_points              5750
_pd_proc_number_of_points              5750

_reflns_number_total                   1360
_reflns_limit_h_min                    0
_reflns_limit_h_max                    16
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    -17
_reflns_limit_l_max                    17
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               7.827
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
