data_BAYB6GE7O24_9913_publ

_pd_block_id
  2023-01-23T12:44|BAYB6GE7O24_9913|Lipina|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2023-01-23T12:44
_audit_author_name                     Lipina
_audit_update_record
; 2023-01-23T12:44  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              'Dalton Transactions'
_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                   'Dalton Transactions'
_journal_year                        2023
_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
;
Structural, electronic and optical properties of BaRE6(Ge2O7)2(Ge3O10) (RE = Tm,
Yb, Lu) germanates, BaYb6(Ge2O7)2(Ge3O10):Tm3+ and
BaLu6(Ge2O7)2(Ge3O10):Yb3+,Tm3+ phosphors
;
_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
'Lipina, Olga A.'
''
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

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

'Chufarov, Alexander Yu.'
''
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, Ekaterinburg, Russia'

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

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

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

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

'Zubkov, Vladimir G.'
''
'Inst. of Solid State Chemistry, UB RAS, Pervomaiskaya 91, 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
;
The work was carried out in accordance with the state assignment for the
Institute of Solid State Chemistry of the Ural Branch of the Russian Academy
of Sciences (No. AAAA-A19-119031890025-9).
;

#=============================================================================
# 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              1623

_pd_char_colour                   white       # use ICDD colour descriptions

data_BAYB6GE7O24_9913_overall

_refine_ls_shift/su_max                0.00
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           113
_refine_ls_goodness_of_fit_all         1.51
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2023-01-23T12:44|BAYB6GE7O24_9913_phase1|Lipina||
      2023-01-23T12:44|BAYB6GE7O24_9913_phase2|Lipina||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2023-01-23T12:44|BAYB6GE7O24_9913_H_01|Lipina|STADI-P

# Information for phase 1
data_BAYB6GE7O24_9913_phase_1

_pd_block_id
  2023-01-23T12:44|BAYB6GE7O24_9913_phase1|Lipina||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2023-01-23T12:44|BAYB6GE7O24_9913_H_01|Lipina|STADI-P

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

_pd_char_particle_morphology      ?

_chemical_name_systematic
"Barium hexaytterbium heptagermanate"
_chemical_name_common             "Barium Ytterbium Germanate"
_chemical_formula_moiety          "Ge7 O24 Yb6, Ba"
_chemical_formula_structural      "BaYb6(Ge2O7)2(Ge3O10)"
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   "-P 2yb"

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      6.524
_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                         "BaYb6(Ge2O7)2(Ge3O10)"
_cell_length_a                         5.624194(34)
_cell_length_b                         27.89549(19)
_cell_length_c                         6.99562(4)
_cell_angle_alpha                      90.0
_cell_angle_beta                       106.4365(4)
_cell_angle_gamma                      90.0
_cell_volume                           1052.688(14)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/m 1"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z 

# 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
Yb
Yb1     0.87893(20)  0.68530(4)   0.25531(16)  1.0        Uiso   0.02253(35)   4
Yb
Yb2     0.21792(22)  0.60028(4)   0.60411(18)  1.0        Uiso   0.0252(4)     4
Yb
Yb3     0.81133(21)  0.54110(5)   0.82371(16)  1.0        Uiso   0.02234(34)   4
Ba
Ba1     0.7107(4)    0.25         0.07143(27)  1.0        Uiso   0.0256(6)     2
Ge
Ge1     0.2710(5)    0.47580(10)  0.69227(33)  1.0        Uiso   0.0267(8)     4
Ge
Ge2     0.3130(4)    0.61319(9)   0.12314(35)  1.0        Uiso   0.0267(7)     4
Ge
Ge3     0.7601(4)    0.66583(9)   0.73836(34)  1.0        Uiso   0.0226(7)     4
Ge
Ge4     0.5468(6)    0.25         0.5418(5)    1.0        Uiso   0.0298(11)    2
O 
O1      0.1039(20)   0.4507(5)    0.4666(15)   1.0        Uiso   0.0207(9)     4
O 
O2      0.4159(21)   0.5299(4)    0.6696(15)   1.0        Uiso   0.0207(9)     4
O 
O3      0.5307(20)   0.4408(4)    0.8030(16)   1.0        Uiso   0.0207(9)     4
O 
O4      0.0917(19)   0.4795(4)    0.8535(17)   1.0        Uiso   0.0207(9)     4
O 
O5      0.4889(21)   0.6618(4)    0.1126(16)   1.0        Uiso   0.0207(9)     4
O 
O6      0.1195(21)   0.5974(4)   -0.1173(16)   1.0        Uiso   0.0207(9)     4
O 
O7      0.1402(19)   0.6237(4)    0.2985(16)   1.0        Uiso   0.0207(9)     4
O 
O8      0.9117(18)   0.6941(4)    0.9486(15)   1.0        Uiso   0.0207(9)     4
O 
O9      0.6249(21)   0.6126(4)    0.7554(15)   1.0        Uiso   0.0207(9)     4
O 
O10     0.9504(21)   0.6648(4)    0.5711(15)   1.0        Uiso   0.0207(9)     4
O 
O11     0.4800(20)   0.7006(4)    0.6262(14)   1.0        Uiso   0.0207(9)     4
O 
O12     0.3399(25)   0.25         0.6844(21)   1.0        Uiso   0.0207(9)     2
O 
O13     0.8605(28)   0.25         0.6968(22)   1.0        Uiso   0.0207(9)     2

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Yb 12.0        
                   Ba  2.0        
                   Ge 14.0        
                   O  48.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba Ge7 O24 Yb6"
_chemical_formula_weight               2067.68
_cell_formula_units_Z                  2

# 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
  Yb1       O5               2.236(12)  .      1_555  N
  Yb1       O7               2.226(11)  .      1_655  N
  Yb1       O8                2.218(9)  .      1_554  N
  Yb1       O10              2.206(10)  .      1_555  N
  Yb1       O12               2.290(8)  .      2_656  N
  Yb1       O13               2.289(9)  .      2_756  N
  Yb2       O1               2.245(12)  .     -1_566  N
  Yb2       O2               2.239(11)  .      1_555  N
  Yb2       O6               2.173(10)  .      1_556  N
  Yb2       O7               2.159(11)  .      1_555  N
  Yb2       O9               2.260(12)  .      1_555  N
  Yb2       O10              2.315(12)  .      1_455  N
  Yb3       O1               2.226(10)  .     -1_666  N
  Yb3       O2               2.202(11)  .      1_555  N
  Yb3       O4               2.301(11)  .      1_655  N
  Yb3       O4               2.242(11)  .     -1_667  N
  Yb3       O6               2.289(11)  .      1_656  N
  Yb3       O9               2.242(11)  .      1_555  N
  Ba1       O5               2.854(12)  .      2_645  N
  Ba1       O5               2.854(12)  .     -1_665  N
  Ba1       O8               2.670(10)  .      2_746  N
  Ba1       O8               2.670(10)  .     -1_766  N
  Ba1       O11              2.968(10)  .      2_646  N
  Ba1       O11              2.968(10)  .     -1_666  N
  Ba1       O12              2.913(14)  .      1_554  N
  Ba1       O13              2.971(14)  .      1_554  N
  Ge1       O1               1.739(11)  .      1_555  N
  Ge1       O1               2.925(11)  .     -1_566  N
  Ge1       O2               1.744(12)  .      1_555  N
  Ge1       O3               1.746(12)  .      1_555  N
  Ge1       O4               1.716(10)  .      1_555  N
  Ge2       O3               1.747(12)  .     -1_666  N
  Ge2       O5               1.693(11)  .      1_555  N
  Ge2       O6               1.781(11)  .      1_555  N
  Ge2       O7               1.791(10)  .      1_555  N
  Ge3       O6               2.755(11)  .      1_656  N
  Ge3       O8               1.674(10)  .      1_555  N
  Ge3       O9               1.687(11)  .      1_555  N
  Ge3       O10              1.796(10)  .      1_555  N
  Ge3       O11              1.827(11)  .      1_555  N
  Ge4       O11              1.789(10)  .      2_646  N
  Ge4       O11              1.789(10)  .     -1_666  N
  Ge4       O12              1.733(14)  .      1_555  N
  Ge4       O13              1.790(15)  .      1_555  N
  O1        Yb2              2.245(12)  .     -1_566  N
  O1        Yb3              2.226(10)  .     -1_666  N
  O1        Ge1              1.739(11)  .      1_555  N
  O1        Ge1              2.925(11)  .     -1_566  N
  O1        O1               3.073(25)  .     -1_566  N
  O1        O2               2.927(17)  .      1_555  N
  O1        O2               2.858(17)  .     -1_566  N
  O1        O3               2.860(15)  .      1_555  N
  O1        O4               2.842(15)  .      1_555  N
  O1        O4               2.936(17)  .     -1_566  N
  O1        O6               2.760(13)  .     -1_565  N
  O1        O9               3.034(16)  .     -1_666  N
  O2        Yb2              2.239(11)  .      1_555  N
  O2        Yb3              2.202(11)  .      1_555  N
  O2        Ge1              1.744(12)  .      1_555  N
  O2        O1               2.927(17)  .      1_555  N
  O2        O1               2.858(17)  .     -1_566  N
  O2        O3               2.670(16)  .      1_555  N
  O2        O4               2.879(15)  .      1_555  N
  O2        O9               2.582(14)  .      1_555  N
  O3        Ge1              1.746(12)  .      1_555  N
  O3        Ge2              1.747(12)  .     -1_666  N
  O3        O1               2.860(15)  .      1_555  N
  O3        O2               2.670(16)  .      1_555  N
  O3        O4               2.808(15)  .      1_555  N
  O3        O5               2.931(16)  .     -1_666  N
  O3        O6               2.719(14)  .     -1_666  N
  O3        O7               2.812(15)  .     -1_666  N
  O4        Yb3              2.301(11)  .      1_455  N
  O4        Yb3              2.242(11)  .     -1_667  N
  O4        Ge1              1.716(10)  .      1_555  N
  O4        O1               2.842(15)  .      1_555  N
  O4        O1               2.936(17)  .     -1_566  N
  O4        O2               2.879(15)  .      1_555  N
  O4        O3               2.808(15)  .      1_555  N
  O4        O4               2.786(22)  .     -1_567  N
  O5        Yb1              2.236(12)  .      1_555  N
  O5        Ba1              2.854(12)  .      2_655  N
  O5        Ge2              1.693(11)  .      1_555  N
  O5        O3               2.931(16)  .     -1_666  N
  O5        O6               2.870(16)  .      1_555  N
  O5        O7               2.848(15)  .      1_555  N
  O5        O8               3.054(15)  .      1_554  N
  O5        O12              2.867(13)  .      2_656  N
  O6        Yb2              2.173(10)  .      1_554  N
  O6        Yb3              2.289(11)  .      1_454  N
  O6        Ge2              1.781(11)  .      1_555  N
  O6        Ge3              2.755(11)  .      1_454  N
  O6        O1               2.760(13)  .     -1_565  N
  O6        O3               2.719(14)  .     -1_666  N
  O6        O5               2.870(16)  .      1_555  N
  O6        O7               2.969(15)  .      1_555  N
  O6        O8               3.025(17)  .      1_454  N
  O6        O9               2.704(16)  .      1_454  N
  O6        O10              2.830(15)  .      1_454  N
  O7        Yb1              2.226(11)  .      1_455  N
  O7        Yb2              2.159(11)  .      1_555  N
  O7        Ge2              1.791(10)  .      1_555  N
  O7        O3               2.812(15)  .     -1_666  N
  O7        O5               2.848(15)  .      1_555  N
  O7        O6               2.969(15)  .      1_555  N
  O7        O10              2.692(15)  .      1_455  N
  O8        Yb1               2.218(9)  .      1_556  N
  O8        Ba1              2.670(10)  .      2_756  N
  O8        Ge3              1.674(10)  .      1_555  N
  O8        O5               3.054(15)  .      1_556  N
  O8        O6               3.025(17)  .      1_656  N
  O8        O9               2.891(17)  .      1_555  N
  O8        O10              2.831(14)  .      1_555  N
  O8        O11              2.814(15)  .      1_555  N
  O8        O13              2.903(18)  .      2_757  N
  O9        Yb2              2.260(12)  .      1_555  N
  O9        Yb3              2.242(11)  .      1_555  N
  O9        Ge3              1.687(11)  .      1_555  N
  O9        O1               3.034(16)  .     -1_666  N
  O9        O2               2.582(14)  .      1_555  N
  O9        O6               2.704(16)  .      1_656  N
  O9        O8               2.891(17)  .      1_555  N
  O9        O10              2.910(14)  .      1_555  N
  O9        O11              2.662(15)  .      1_555  N
  O10       Yb1              2.206(10)  .      1_555  N
  O10       Yb2              2.315(12)  .      1_655  N
  O10       Ge3              1.796(10)  .      1_555  N
  O10       O6               2.830(15)  .      1_656  N
  O10       O7               2.692(15)  .      1_655  N
  O10       O8               2.831(14)  .      1_555  N
  O10       O9               2.910(14)  .      1_555  N
  O10       O11              2.954(16)  .      1_555  N
  O10       O11              3.061(16)  .      1_655  N
  O11       Ba1              2.968(10)  .      2_656  N
  O11       Ge3              1.827(11)  .      1_555  N
  O11       Ge4              1.789(10)  .      2_656  N
  O11       O8               2.814(15)  .      1_555  N
  O11       O9               2.662(15)  .      1_555  N
  O11       O10              3.061(16)  .      1_455  N
  O11       O10              2.954(16)  .      1_555  N
  O11       O11              2.755(22)  .     -2_565  N
  O11       O12              2.981(15)  .      2_656  N
  O11       O13              2.867(17)  .      2_656  N
  O12       Yb1               2.290(8)  .      2_646  N
  O12       Yb1               2.290(8)  .     -1_666  N
  O12       Ba1              2.913(14)  .      1_556  N
  O12       Ge4              1.733(14)  .      1_555  N
  O12       O5               2.867(13)  .      2_646  N
  O12       O5               2.867(13)  .     -1_666  N
  O12       O11              2.981(15)  .      2_646  N
  O12       O11              2.981(15)  .     -1_666  N
  O12       O13              2.722(20)  .      1_455  N
  O12       O13              2.905(20)  .      1_555  N
  O13       Yb1               2.289(9)  .      2_746  N
  O13       Yb1               2.289(9)  .     -1_766  N
  O13       Ba1              2.971(14)  .      1_556  N
  O13       Ge4              1.790(15)  .      1_555  N
  O13       O8               2.903(18)  .      2_747  N
  O13       O8               2.903(18)  .     -1_767  N
  O13       O11              2.867(17)  .      2_646  N
  O13       O11              2.867(17)  .     -1_666  N
  O13       O12              2.905(20)  .      1_555  N
  O13       O12              2.722(20)  .      1_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
  O5        Yb1       O7                111.2(4)      1_555  .      1_655  N
  O5        Yb1       O8                 86.6(4)      1_555  .      1_554  N
  O5        Yb1       O10               104.4(4)      1_555  .      1_555  N
  O5        Yb1       O12                78.6(4)      1_555  .      2_656  N
  O5        Yb1       O13               143.4(4)      1_555  .      2_756  N
  O7        Yb1       O8                 89.1(4)      1_655  .      1_554  N
  O7        Yb1       O10                74.8(4)      1_655  .      1_555  N
  O7        Yb1       O12               162.2(5)      1_655  .      2_656  N
  O7        Yb1       O13               102.6(4)      1_655  .      2_756  N
  O8        Yb1       O10               162.9(4)      1_554  .      1_555  N
  O8        Yb1       O12               106.7(4)      1_554  .      2_656  N
  O8        Yb1       O13                80.2(5)      1_554  .      2_756  N
  O10       Yb1       O12                88.6(4)      1_555  .      2_656  N
  O10       Yb1       O13                97.5(5)      1_555  .      2_756  N
  O12       Yb1       O13                72.9(4)      2_656  .      2_756  N
  O1        Yb2       O2                 79.2(5)     -1_566  .      1_555  N
  O1        Yb2       O6                 77.3(4)     -1_566  .      1_556  N
  O1        Yb2       O7                 92.8(4)     -1_566  .      1_555  N
  O1        Yb2       O9                147.8(4)     -1_566  .      1_555  N
  O1        Yb2       O10                90.6(4)     -1_566  .      1_455  N
  O2        Yb2       O6                 91.3(4)      1_555  .      1_556  N
  O2        Yb2       O7                114.7(4)      1_555  .      1_555  N
  O2        Yb2       O9                 70.0(4)      1_555  .      1_555  N
  O2        Yb2       O10               166.8(4)      1_555  .      1_455  N
  O6        Yb2       O7                150.2(4)      1_556  .      1_555  N
  O6        Yb2       O9                 93.8(4)      1_556  .      1_555  N
  O6        Yb2       O10                78.1(4)      1_556  .      1_455  N
  O7        Yb2       O9                108.2(4)      1_555  .      1_555  N
  O7        Yb2       O10                73.9(4)      1_555  .      1_455  N
  O9        Yb2       O10               118.1(4)      1_555  .      1_455  N
  O1        Yb3       O2                 90.9(4)     -1_666  .      1_555  N
  O1        Yb3       O4                 80.8(4)     -1_666  .      1_655  N
  O1        Yb3       O4                153.0(4)     -1_666  .     -1_667  N
  O1        Yb3       O6                 75.4(4)     -1_666  .      1_656  N
  O1        Yb3       O9                 85.6(4)     -1_666  .      1_555  N
  O2        Yb3       O4                120.7(4)      1_555  .      1_655  N
  O2        Yb3       O4                112.4(4)      1_555  .     -1_667  N
  O2        Yb3       O6                142.5(4)      1_555  .      1_656  N
  O2        Yb3       O9                 71.0(4)      1_555  .      1_555  N
  O4        Yb3       O4                 75.6(4)      1_655  .     -1_667  N
  O4        Yb3       O6                 91.8(4)      1_655  .      1_656  N
  O4        Yb3       O9                162.0(4)      1_655  .      1_555  N
  O4        Yb3       O6                 92.2(4)     -1_667  .      1_656  N
  O4        Yb3       O9                114.1(4)     -1_667  .      1_555  N
  O6        Yb3       O9                 73.3(4)      1_656  .      1_555  N
  O5        Ba1       O5                119.0(5)      2_645  .     -1_665  N
  O5        Ba1       O8               71.95(35)      2_645  .      2_746  N
  O5        Ba1       O8              134.15(29)      2_645  .     -1_766  N
  O5        Ba1       O11              75.30(30)      2_645  .      2_646  N
  O5        Ba1       O11             123.11(29)      2_645  .     -1_666  N
  O5        Ba1       O12              59.60(23)      2_645  .      1_554  N
  O5        Ba1       O13              77.03(25)      2_645  .      1_554  N
  O5        Ba1       O8              134.15(29)     -1_665  .      2_746  N
  O5        Ba1       O8               71.95(35)     -1_665  .     -1_766  N
  O5        Ba1       O11             123.11(29)     -1_665  .      2_646  N
  O5        Ba1       O11              75.30(30)     -1_665  .     -1_666  N
  O5        Ba1       O12              59.60(23)     -1_665  .      1_554  N
  O5        Ba1       O13              77.03(25)     -1_665  .      1_554  N
  O8        Ba1       O8                 71.5(5)      2_746  .     -1_766  N
  O8        Ba1       O11             102.68(31)      2_746  .      2_646  N
  O8        Ba1       O11             139.63(29)      2_746  .     -1_666  N
  O8        Ba1       O12             108.78(30)      2_746  .      1_554  N
  O8        Ba1       O13              61.67(32)      2_746  .      1_554  N
  O8        Ba1       O11             139.63(29)     -1_766  .      2_646  N
  O8        Ba1       O11             102.68(31)     -1_766  .     -1_666  N
  O8        Ba1       O12             108.78(30)     -1_766  .      1_554  N
  O8        Ba1       O13              61.67(32)     -1_766  .      1_554  N
  O11       Ba1       O11                55.3(4)      2_646  .     -1_666  N
  O11       Ba1       O12             110.76(33)      2_646  .      1_554  N
  O11       Ba1       O13             151.48(22)      2_646  .      1_554  N
  O11       Ba1       O12             110.76(33)     -1_666  .      1_554  N
  O11       Ba1       O13             151.48(22)     -1_666  .      1_554  N
  O12       Ba1       O13                59.1(4)      1_554  .      1_554  N
  O1        Ge1       O1                 77.9(5)      1_555  .     -1_566  N
  O1        Ge1       O2                114.3(5)      1_555  .      1_555  N
  O1        Ge1       O3                110.3(5)      1_555  .      1_555  N
  O1        Ge1       O4                110.7(5)      1_555  .      1_555  N
  O1        Ge1       O2                 70.4(5)     -1_566  .      1_555  N
  O1        Ge1       O3                169.5(4)     -1_566  .      1_555  N
  O1        Ge1       O4                 73.3(4)     -1_566  .      1_555  N
  O2        Ge1       O3                 99.8(5)      1_555  .      1_555  N
  O2        Ge1       O4                112.6(5)      1_555  .      1_555  N
  O3        Ge1       O4                108.4(5)      1_555  .      1_555  N
  O3        Ge2       O5                116.9(6)     -1_666  .      1_555  N
  O3        Ge2       O6                100.9(5)     -1_666  .      1_555  N
  O3        Ge2       O7                105.3(5)     -1_666  .      1_555  N
  O5        Ge2       O6                111.4(5)      1_555  .      1_555  N
  O5        Ge2       O7                109.6(5)      1_555  .      1_555  N
  O6        Ge2       O7                112.5(5)      1_555  .      1_555  N
  O6        Ge3       O8                 82.3(5)      1_656  .      1_555  N
  O6        Ge3       O9                 70.4(5)      1_656  .      1_555  N
  O6        Ge3       O10                73.5(4)      1_656  .      1_555  N
  O6        Ge3       O11               168.3(4)      1_656  .      1_555  N
  O8        Ge3       O9                118.7(6)      1_555  .      1_555  N
  O8        Ge3       O10               109.3(5)      1_555  .      1_555  N
  O8        Ge3       O11               106.9(5)      1_555  .      1_555  N
  O9        Ge3       O10               113.3(5)      1_555  .      1_555  N
  O9        Ge3       O11                98.4(5)      1_555  .      1_555  N
  O10       Ge3       O11               109.2(5)      1_555  .      1_555  N
  O11       Ge4       O11               100.7(7)      2_646  .     -1_666  N
  O11       Ge4       O12               115.6(5)      2_646  .      1_555  N
  O11       Ge4       O13               106.4(5)      2_646  .      1_555  N
  O11       Ge4       O12               115.6(5)     -1_666  .      1_555  N
  O11       Ge4       O13               106.4(5)     -1_666  .      1_555  N
  O12       Ge4       O13               111.0(7)      1_555  .      1_555  N
  Yb2       O1        Yb3               103.4(5)     -1_566  .     -1_666  N
  Yb2       O1        Ge1               130.5(6)     -1_566  .      1_555  N
  Yb2       O1        Ge1              84.89(33)     -1_566  .     -1_566  N
  Yb2       O1        O1                106.4(5)     -1_566  .     -1_566  N
  Yb2       O1        O2                157.1(5)     -1_566  .      1_555  N
  Yb2       O1        O2               50.31(32)     -1_566  .     -1_566  N
  Yb2       O1        O3                123.8(5)     -1_566  .      1_555  N
  Yb2       O1        O4                 98.9(4)     -1_566  .      1_555  N
  Yb2       O1        O4                 98.5(4)     -1_566  .     -1_566  N
  Yb2       O1        O6               50.17(31)     -1_566  .     -1_565  N
  Yb2       O1        O9                 90.5(5)     -1_566  .     -1_666  N
  Yb3       O1        Ge1               125.9(6)     -1_666  .      1_555  N
  Yb3       O1        Ge1              84.20(34)     -1_666  .     -1_566  N
  Yb3       O1        O1                103.6(6)     -1_666  .     -1_566  N
  Yb3       O1        O2                 96.4(4)     -1_666  .      1_555  N
  Yb3       O1        O2                 98.0(4)     -1_666  .     -1_566  N
  Yb3       O1        O3                114.5(5)     -1_666  .      1_555  N
  Yb3       O1        O4                155.4(6)     -1_666  .      1_555  N
  Yb3       O1        O4               50.70(31)     -1_666  .     -1_566  N
  Yb3       O1        O6               53.36(34)     -1_666  .     -1_565  N
  Yb3       O1        O9               47.45(28)     -1_666  .     -1_666  N
  Ge1       O1        Ge1               102.1(5)      1_555  .     -1_566  N
  Ge1       O1        O1                 68.5(5)      1_555  .     -1_566  N
  Ge1       O1        O2               32.89(32)      1_555  .      1_555  N
  Ge1       O1        O2                117.8(6)      1_555  .     -1_566  N
  Ge1       O1        O3               34.92(32)      1_555  .      1_555  N
  Ge1       O1        O4               34.37(31)      1_555  .      1_555  N
  Ge1       O1        O4                114.6(6)      1_555  .     -1_566  N
  Ge1       O1        O6                173.2(6)      1_555  .     -1_565  N
  Ge1       O1        O9                118.6(6)      1_555  .     -1_666  N
  Ge1       O1        O1               33.59(25)     -1_566  .     -1_566  N
  Ge1       O1        O2                 85.7(4)     -1_566  .      1_555  N
  Ge1       O1        O2               35.09(26)     -1_566  .     -1_566  N
  Ge1       O1        O3                136.7(5)     -1_566  .      1_555  N
  Ge1       O1        O4                 87.4(4)     -1_566  .      1_555  N
  Ge1       O1        O4               34.05(23)     -1_566  .     -1_566  N
  Ge1       O1        O6               84.61(34)     -1_566  .     -1_565  N
  Ge1       O1        O9                128.8(4)     -1_566  .     -1_666  N
  O1        O1        O2                 56.8(5)     -1_566  .      1_555  N
  O1        O1        O2                 59.0(4)     -1_566  .     -1_566  N
  O1        O1        O3                103.2(6)     -1_566  .      1_555  N
  O1        O1        O4                 59.4(4)     -1_566  .      1_555  N
  O1        O1        O4                 56.4(4)     -1_566  .     -1_566  N
  O1        O1        O6                118.2(5)     -1_566  .     -1_565  N
  O1        O1        O9                150.1(6)     -1_566  .     -1_666  N
  O2        O1        O2                115.8(5)      1_555  .     -1_566  N
  O2        O1        O3                 54.9(4)      1_555  .      1_555  N
  O2        O1        O4                 59.8(4)      1_555  .      1_555  N
  O2        O1        O4                 85.0(5)      1_555  .     -1_566  N
  O2        O1        O6                149.0(5)      1_555  .     -1_565  N
  O2        O1        O9                111.6(4)      1_555  .     -1_666  N
  O2        O1        O3                146.5(5)     -1_566  .      1_555  N
  O2        O1        O4                 88.1(4)     -1_566  .      1_555  N
  O2        O1        O4               59.57(33)     -1_566  .     -1_566  N
  O2        O1        O6                 68.3(4)     -1_566  .     -1_565  N
  O2        O1        O9                123.7(5)     -1_566  .     -1_666  N
  O3        O1        O4               58.99(34)      1_555  .      1_555  N
  O3        O1        O4                137.6(5)      1_555  .     -1_566  N
  O3        O1        O6                138.3(5)      1_555  .     -1_565  N
  O3        O1        O9                 86.5(4)      1_555  .     -1_666  N
  O4        O1        O4                115.8(5)      1_555  .     -1_566  N
  O4        O1        O6                148.5(5)      1_555  .     -1_565  N
  O4        O1        O9                143.4(5)      1_555  .     -1_666  N
  O4        O1        O6                 70.7(4)     -1_566  .     -1_565  N
  O4        O1        O9                 97.4(4)     -1_566  .     -1_666  N
  O6        O1        O9               55.38(35)     -1_565  .     -1_666  N
  Yb2       O2        Yb3               110.6(5)      1_555  .      1_555  N
  Yb2       O2        Ge1               124.0(6)      1_555  .      1_555  N
  Yb2       O2        O1                111.5(5)      1_555  .      1_555  N
  Yb2       O2        O1               50.49(33)      1_555  .     -1_566  N
  Yb2       O2        O3                160.9(6)      1_555  .      1_555  N
  Yb2       O2        O4                100.3(4)      1_555  .      1_555  N
  Yb2       O2        O9               55.36(35)      1_555  .      1_555  N
  Yb3       O2        Ge1               120.7(6)      1_555  .      1_555  N
  Yb3       O2        O1                136.7(5)      1_555  .      1_555  N
  Yb3       O2        O1                158.8(6)      1_555  .     -1_566  N
  Yb3       O2        O3                 81.4(4)      1_555  .      1_555  N
  Yb3       O2        O4                122.0(5)      1_555  .      1_555  N
  Yb3       O2        O9                 55.2(4)      1_555  .      1_555  N
  Ge1       O2        O1               32.78(31)      1_555  .      1_555  N
  Ge1       O2        O1                 74.5(5)      1_555  .     -1_566  N
  Ge1       O2        O3                 40.1(4)      1_555  .      1_555  N
  Ge1       O2        O4               33.39(30)      1_555  .      1_555  N
  Ge1       O2        O9                161.1(6)      1_555  .      1_555  N
  O1        O2        O1                 64.2(5)      1_555  .     -1_566  N
  O1        O2        O3                 61.3(4)      1_555  .      1_555  N
  O1        O2        O4                 58.6(4)      1_555  .      1_555  N
  O1        O2        O9                163.4(5)      1_555  .      1_555  N
  O1        O2        O3                114.6(5)     -1_566  .      1_555  N
  O1        O2        O4                 61.6(4)     -1_566  .      1_555  N
  O1        O2        O9                105.3(5)     -1_566  .      1_555  N
  O3        O2        O4                 60.7(4)      1_555  .      1_555  N
  O3        O2        O9                134.6(5)      1_555  .      1_555  N
  O4        O2        O9                129.6(5)      1_555  .      1_555  N
  Ge1       O3        Ge2               154.4(7)      1_555  .     -1_666  N
  Ge1       O3        O1               34.77(35)      1_555  .      1_555  N
  Ge1       O3        O2                 40.1(4)      1_555  .      1_555  N
  Ge1       O3        O4               35.44(32)      1_555  .      1_555  N
  Ge1       O3        O5                124.2(5)      1_555  .     -1_666  N
  Ge1       O3        O6                154.3(6)      1_555  .     -1_666  N
  Ge1       O3        O7                140.7(6)      1_555  .     -1_666  N
  Ge2       O3        O1                124.2(5)     -1_666  .      1_555  N
  Ge2       O3        O2                163.3(6)     -1_666  .      1_555  N
  Ge2       O3        O4                133.0(5)     -1_666  .      1_555  N
  Ge2       O3        O5               31.01(32)     -1_666  .     -1_666  N
  Ge2       O3        O6                 40.0(4)     -1_666  .     -1_666  N
  Ge2       O3        O7               37.92(31)     -1_666  .     -1_666  N
  O1        O3        O2                 63.8(4)      1_555  .      1_555  N
  O1        O3        O4                 60.2(4)      1_555  .      1_555  N
  O1        O3        O5                100.9(4)      1_555  .     -1_666  N
  O1        O3        O6                161.8(6)      1_555  .     -1_666  N
  O1        O3        O7                108.3(4)      1_555  .     -1_666  N
  O2        O3        O4                 63.3(4)      1_555  .      1_555  N
  O2        O3        O5                163.9(5)      1_555  .     -1_666  N
  O2        O3        O6                134.1(5)      1_555  .     -1_666  N
  O2        O3        O7                128.2(5)      1_555  .     -1_666  N
  O4        O3        O5                105.4(4)      1_555  .     -1_666  N
  O4        O3        O6                120.7(4)      1_555  .     -1_666  N
  O4        O3        O7                160.6(5)      1_555  .     -1_666  N
  O5        O3        O6                 60.9(4)     -1_666  .     -1_666  N
  O5        O3        O7                 59.4(4)     -1_666  .     -1_666  N
  O6        O3        O7                 64.9(4)     -1_666  .     -1_666  N
  Yb3       O4        Yb3               104.4(4)      1_455  .     -1_667  N
  Yb3       O4        Ge1               120.0(6)      1_455  .      1_555  N
  Yb3       O4        O1                109.0(5)      1_455  .      1_555  N
  Yb3       O4        O1               48.46(29)      1_455  .     -1_566  N
  Yb3       O4        O2                 95.7(5)      1_455  .      1_555  N
  Yb3       O4        O3                151.7(5)      1_455  .      1_555  N
  Yb3       O4        O4               51.23(34)      1_455  .     -1_567  N
  Yb3       O4        Ge1               128.7(6)     -1_667  .      1_555  N
  Yb3       O4        O1                145.3(5)     -1_667  .      1_555  N
  Yb3       O4        O1                150.5(5)     -1_667  .     -1_566  N
  Yb3       O4        O2                124.8(5)     -1_667  .      1_555  N
  Yb3       O4        O3                 93.2(4)     -1_667  .      1_555  N
  Yb3       O4        O4                 53.1(4)     -1_667  .     -1_567  N
  Ge1       O4        O1               34.90(34)      1_555  .      1_555  N
  Ge1       O4        O1                 72.6(4)      1_555  .     -1_566  N
  Ge1       O4        O2               34.01(31)      1_555  .      1_555  N
  Ge1       O4        O3               36.15(33)      1_555  .      1_555  N
  Ge1       O4        O4                156.5(8)      1_555  .     -1_567  N
  O1        O4        O1                 64.2(5)      1_555  .     -1_566  N
  O1        O4        O2                 61.5(4)      1_555  .      1_555  N
  O1        O4        O3                 60.8(4)      1_555  .      1_555  N
  O1        O4        O4                158.4(7)      1_555  .     -1_567  N
  O1        O4        O2                 58.9(4)     -1_566  .      1_555  N
  O1        O4        O3                108.2(4)     -1_566  .      1_555  N
  O1        O4        O4                 98.8(6)     -1_566  .     -1_567  N
  O2        O4        O3                 56.0(4)      1_555  .      1_555  N
  O2        O4        O4                122.8(7)      1_555  .     -1_567  N
  O3        O4        O4                140.5(6)      1_555  .     -1_567  N
  Yb1       O5        Ba1                99.2(4)      1_555  .      2_655  N
  Yb1       O5        Ge2               136.6(7)      1_555  .      1_555  N
  Yb1       O5        O3                106.5(5)      1_555  .     -1_666  N
  Yb1       O5        O6                153.7(5)      1_555  .      1_555  N
  Yb1       O5        O7                128.4(5)      1_555  .      1_555  N
  Yb1       O5        O8               46.48(28)      1_555  .      1_554  N
  Yb1       O5        O12              51.55(35)      1_555  .      2_656  N
  Ba1       O5        Ge2               123.4(6)      2_655  .      1_555  N
  Ba1       O5        O3                154.1(5)      2_655  .     -1_666  N
  Ba1       O5        O6                 99.0(4)      2_655  .      1_555  N
  Ba1       O5        O7                107.1(5)      2_655  .      1_555  N
  Ba1       O5        O8               79.94(33)      2_655  .      1_554  N
  Ba1       O5        O12                61.2(4)      2_655  .      2_656  N
  Ge2       O5        O3               32.10(34)      1_555  .     -1_666  N
  Ge2       O5        O6               35.27(35)      1_555  .      1_555  N
  Ge2       O5        O7               36.33(31)      1_555  .      1_555  N
  Ge2       O5        O8                141.2(6)      1_555  .      1_554  N
  Ge2       O5        O12               141.7(6)      1_555  .      2_656  N
  O3        O5        O6                 55.9(4)     -1_666  .      1_555  N
  O3        O5        O7                 58.2(4)     -1_666  .      1_555  N
  O3        O5        O8                116.2(5)     -1_666  .      1_554  N
  O3        O5        O12               139.9(5)     -1_666  .      2_656  N
  O6        O5        O7                 62.6(4)      1_555  .      1_555  N
  O6        O5        O8                119.4(4)      1_555  .      1_554  N
  O6        O5        O12               154.5(5)      1_555  .      2_656  N
  O7        O5        O8                172.6(6)      1_555  .      1_554  N
  O7        O5        O12               105.8(5)      1_555  .      2_656  N
  O8        O5        O12                75.2(4)      1_554  .      2_656  N
  Yb2       O6        Yb3               103.6(4)      1_554  .      1_454  N
  Yb2       O6        Ge2               126.6(6)      1_554  .      1_555  N
  Yb2       O6        Ge3                89.6(4)      1_554  .      1_454  N
  Yb2       O6        O1               52.50(34)      1_554  .     -1_565  N
  Yb2       O6        O3                115.5(5)      1_554  .     -1_666  N
  Yb2       O6        O5                 98.8(4)      1_554  .      1_555  N
  Yb2       O6        O7                157.0(5)      1_554  .      1_555  N
  Yb2       O6        O8                108.2(4)      1_554  .      1_454  N
  Yb2       O6        O9                101.4(5)      1_554  .      1_454  N
  Yb2       O6        O10              53.17(31)      1_554  .      1_454  N
  Yb3       O6        Ge2               124.7(6)      1_454  .      1_555  N
  Yb3       O6        Ge3                88.3(4)      1_454  .      1_454  N
  Yb3       O6        O1               51.27(29)      1_454  .     -1_565  N
  Yb3       O6        O3                102.4(5)      1_454  .     -1_666  N
  Yb3       O6        O5                157.2(5)      1_454  .      1_555  N
  Yb3       O6        O7                 99.4(4)      1_454  .      1_555  N
  Yb3       O6        O8                109.5(4)      1_454  .      1_454  N
  Yb3       O6        O9               52.57(31)      1_454  .      1_454  N
  Yb3       O6        O10               104.2(5)      1_454  .      1_454  N
  Ge2       O6        Ge3               111.4(5)      1_555  .      1_454  N
  Ge2       O6        O1                163.7(6)      1_555  .     -1_565  N
  Ge2       O6        O3               39.10(32)      1_555  .     -1_666  N
  Ge2       O6        O5               33.31(30)      1_555  .      1_555  N
  Ge2       O6        O7               33.88(31)      1_555  .      1_555  N
  Ge2       O6        O8                 78.2(4)      1_555  .      1_454  N
  Ge2       O6        O9                124.7(6)      1_555  .      1_454  N
  Ge2       O6        O10               123.1(6)      1_555  .      1_454  N
  Ge3       O6        O1               84.82(35)      1_454  .     -1_565  N
  Ge3       O6        O3                148.9(5)      1_454  .     -1_666  N
  Ge3       O6        O5                 96.4(4)      1_454  .      1_555  N
  Ge3       O6        O7                 90.6(4)      1_454  .      1_555  N
  Ge3       O6        O8               33.26(22)      1_454  .      1_454  N
  Ge3       O6        O9               35.99(28)      1_454  .      1_454  N
  Ge3       O6        O10              37.48(26)      1_454  .      1_454  N
  O1        O6        O3                124.7(5)     -1_565  .     -1_666  N
  O1        O6        O5                151.3(5)     -1_565  .      1_555  N
  O1        O6        O7                150.3(5)     -1_565  .      1_555  N
  O1        O6        O8                118.1(4)     -1_565  .      1_454  N
  O1        O6        O9                 67.5(4)     -1_565  .      1_454  N
  O1        O6        O10                70.8(4)     -1_565  .      1_454  N
  O3        O6        O5                 63.2(4)     -1_666  .      1_555  N
  O3        O6        O7                 59.1(4)     -1_666  .      1_555  N
  O3        O6        O8                116.6(5)     -1_666  .      1_454  N
  O3        O6        O9                140.3(5)     -1_666  .      1_454  N
  O3        O6        O10               153.1(5)     -1_666  .      1_454  N
  O5        O6        O7                 58.3(4)      1_555  .      1_555  N
  O5        O6        O8                 66.8(4)      1_555  .      1_454  N
  O5        O6        O9                126.9(5)      1_555  .      1_454  N
  O5        O6        O10                92.8(5)      1_555  .      1_454  N
  O7        O6        O8               62.66(35)      1_555  .      1_454  N
  O7        O6        O9                 92.0(4)      1_555  .      1_454  N
  O7        O6        O10               120.1(5)      1_555  .      1_454  N
  O8        O6        O9                 60.3(4)      1_454  .      1_454  N
  O8        O6        O10              57.71(35)      1_454  .      1_454  N
  O9        O6        O10                63.4(4)      1_454  .      1_454  N
  Yb1       O7        Yb2               108.0(5)      1_455  .      1_555  N
  Yb1       O7        Ge2               119.9(6)      1_455  .      1_555  N
  Yb1       O7        O3                156.4(5)      1_455  .     -1_666  N
  Yb1       O7        O5                 99.4(5)      1_455  .      1_555  N
  Yb1       O7        O6                102.5(4)      1_455  .      1_555  N
  Yb1       O7        O10              52.28(34)      1_455  .      1_455  N
  Yb2       O7        Ge2               129.2(6)      1_555  .      1_555  N
  Yb2       O7        O3                 95.4(5)      1_555  .     -1_666  N
  Yb2       O7        O5                126.3(5)      1_555  .      1_555  N
  Yb2       O7        O6                146.8(5)      1_555  .      1_555  N
  Yb2       O7        O10              55.71(33)      1_555  .      1_455  N
  Ge2       O7        O3               36.81(30)      1_555  .     -1_666  N
  Ge2       O7        O5               34.06(30)      1_555  .      1_555  N
  Ge2       O7        O6               33.65(32)      1_555  .      1_555  N
  Ge2       O7        O10               162.9(6)      1_555  .      1_455  N
  O3        O7        O5                 62.4(4)     -1_666  .      1_555  N
  O3        O7        O6               56.04(34)     -1_666  .      1_555  N
  O3        O7        O10               150.8(5)     -1_666  .      1_455  N
  O5        O7        O6                 59.1(4)      1_555  .      1_555  N
  O5        O7        O10               128.8(6)      1_555  .      1_455  N
  O6        O7        O10               152.3(5)      1_555  .      1_455  N
  Yb1       O8        Ba1               113.6(4)      1_556  .      2_756  N
  Yb1       O8        Ge3               129.5(6)      1_556  .      1_555  N
  Yb1       O8        O5               46.95(28)      1_556  .      1_556  N
  Yb1       O8        O6                101.0(4)      1_556  .      1_656  N
  Yb1       O8        O9                100.2(4)      1_556  .      1_555  N
  Yb1       O8        O10               156.9(5)      1_556  .      1_555  N
  Yb1       O8        O11               119.6(4)      1_556  .      1_555  N
  Yb1       O8        O13              50.98(32)      1_556  .      2_757  N
  Ba1       O8        Ge3               116.3(5)      2_756  .      1_555  N
  Ba1       O8        O5                155.1(5)      2_756  .      1_556  N
  Ba1       O8        O6                 99.5(4)      2_756  .      1_656  N
  Ba1       O8        O9                141.4(4)      2_756  .      1_555  N
  Ba1       O8        O10              81.22(33)      2_756  .      1_555  N
  Ba1       O8        O11               116.0(4)      2_756  .      1_555  N
  Ba1       O8        O13              64.27(33)      2_756  .      2_757  N
  Ge3       O8        O5                 86.2(4)      1_555  .      1_556  N
  Ge3       O8        O6                 64.5(4)      1_555  .      1_656  N
  Ge3       O8        O9               30.80(31)      1_555  .      1_555  N
  Ge3       O8        O10              36.77(31)      1_555  .      1_555  N
  Ge3       O8        O11              38.43(33)      1_555  .      1_555  N
  Ge3       O8        O13               174.7(7)      1_555  .      2_757  N
  O5        O8        O6                 99.8(4)      1_556  .      1_656  N
  O5        O8        O9                 63.5(4)      1_556  .      1_555  N
  O5        O8        O10               122.6(5)      1_556  .      1_555  N
  O5        O8        O11                74.5(4)      1_556  .      1_555  N
  O5        O8        O13                92.3(4)      1_556  .      2_757  N
  O6        O8        O9                 54.3(4)      1_656  .      1_555  N
  O6        O8        O10              57.69(34)      1_656  .      1_555  N
  O6        O8        O11               102.6(4)      1_656  .      1_555  N
  O6        O8        O13               120.9(4)      1_656  .      2_757  N
  O9        O8        O10              61.12(35)      1_555  .      1_555  N
  O9        O8        O11                55.6(4)      1_555  .      1_555  N
  O9        O8        O13               151.0(5)      1_555  .      2_757  N
  O10       O8        O11                63.1(4)      1_555  .      1_555  N
  O10       O8        O13               145.1(5)      1_555  .      2_757  N
  O11       O8        O13               136.2(5)      1_555  .      2_757  N
  Yb2       O9        Yb3               108.3(5)      1_555  .      1_555  N
  Yb2       O9        Ge3               121.2(6)      1_555  .      1_555  N
  Yb2       O9        O1                105.1(4)      1_555  .     -1_666  N
  Yb2       O9        O2               54.60(34)      1_555  .      1_555  N
  Yb2       O9        O6                160.3(6)      1_555  .      1_656  N
  Yb2       O9        O8                134.1(5)      1_555  .      1_555  N
  Yb2       O9        O10               123.3(5)      1_555  .      1_555  N
  Yb2       O9        O11                79.0(4)      1_555  .      1_555  N
  Yb3       O9        Ge3               127.2(6)      1_555  .      1_555  N
  Yb3       O9        O1               46.99(28)      1_555  .     -1_666  N
  Yb3       O9        O2               53.76(33)      1_555  .      1_555  N
  Yb3       O9        O6               54.18(33)      1_555  .      1_656  N
  Yb3       O9        O8                115.7(5)      1_555  .      1_555  N
  Yb3       O9        O10               103.0(5)      1_555  .      1_555  N
  Yb3       O9        O11               166.6(5)      1_555  .      1_555  N
  Ge3       O9        O1                100.0(5)      1_555  .     -1_666  N
  Ge3       O9        O2                162.6(6)      1_555  .      1_555  N
  Ge3       O9        O6                 73.7(5)      1_555  .      1_656  N
  Ge3       O9        O8               30.54(32)      1_555  .      1_555  N
  Ge3       O9        O10              34.52(31)      1_555  .      1_555  N
  Ge3       O9        O11                42.8(4)      1_555  .      1_555  N
  O1        O9        O2                 67.8(4)     -1_666  .      1_555  N
  O1        O9        O6               57.16(34)     -1_666  .      1_656  N
  O1        O9        O8                113.7(5)     -1_666  .      1_555  N
  O1        O9        O10                66.0(4)     -1_666  .      1_555  N
  O1        O9        O11               120.9(5)     -1_666  .      1_555  N
  O2        O9        O6                107.1(5)      1_555  .      1_656  N
  O2        O9        O8                165.5(5)      1_555  .      1_555  N
  O2        O9        O10               130.2(5)      1_555  .      1_555  N
  O2        O9        O11               132.0(5)      1_555  .      1_555  N
  O6        O9        O8                 65.4(4)      1_656  .      1_555  N
  O6        O9        O10                60.4(4)      1_656  .      1_555  N
  O6        O9        O11               116.3(6)      1_656  .      1_555  N
  O8        O9        O10                58.4(4)      1_555  .      1_555  N
  O8        O9        O11                60.7(4)      1_555  .      1_555  N
  O10       O9        O11                63.8(4)      1_555  .      1_555  N
  Yb1       O10       Yb2               103.3(4)      1_555  .      1_655  N
  Yb1       O10       Ge3               132.4(6)      1_555  .      1_555  N
  Yb1       O10       O6                150.4(5)      1_555  .      1_656  N
  Yb1       O10       O7               52.93(32)      1_555  .      1_655  N
  Yb1       O10       O8                145.0(5)      1_555  .      1_555  N
  Yb1       O10       O9                127.9(5)      1_555  .      1_555  N
  Yb1       O10       O11                97.3(4)      1_555  .      1_555  N
  Yb1       O10       O11                86.4(4)      1_555  .      1_655  N
  Yb2       O10       Ge3               116.0(5)      1_655  .      1_555  N
  Yb2       O10       O6               48.70(29)      1_655  .      1_656  N
  Yb2       O10       O7               50.40(30)      1_655  .      1_655  N
  Yb2       O10       O8                110.5(4)      1_655  .      1_555  N
  Yb2       O10       O9                 92.3(4)      1_655  .      1_555  N
  Yb2       O10       O11               146.2(5)      1_655  .      1_555  N
  Yb2       O10       O11                70.1(4)      1_655  .      1_655  N
  Ge3       O10       O6                 69.0(4)      1_555  .      1_656  N
  Ge3       O10       O7                153.9(6)      1_555  .      1_655  N
  Ge3       O10       O8               33.92(29)      1_555  .      1_555  N
  Ge3       O10       O9               32.17(30)      1_555  .      1_555  N
  Ge3       O10       O11              35.75(30)      1_555  .      1_555  N
  Ge3       O10       O11               130.6(5)      1_555  .      1_655  N
  O6        O10       O7                 98.6(5)      1_656  .      1_655  N
  O6        O10       O8                 64.6(4)      1_656  .      1_555  N
  O6        O10       O9                 56.2(4)      1_656  .      1_555  N
  O6        O10       O11               104.0(4)      1_656  .      1_555  N
  O6        O10       O11                91.0(4)      1_656  .      1_655  N
  O7        O10       O8                159.2(5)      1_655  .      1_555  N
  O7        O10       O9                121.8(5)      1_655  .      1_555  N
  O7        O10       O11               141.8(5)      1_655  .      1_555  N
  O7        O10       O11                70.2(4)      1_655  .      1_655  N
  O8        O10       O9                 60.5(4)      1_555  .      1_555  N
  O8        O10       O11              58.16(34)      1_555  .      1_555  N
  O8        O10       O11                96.7(4)      1_555  .      1_655  N
  O9        O10       O11                54.0(4)      1_555  .      1_555  N
  O9        O10       O11               145.0(5)      1_555  .      1_655  N
  O11       O10       O11               138.5(6)      1_555  .      1_655  N
  Ba1       O11       Ge3               112.5(4)      2_656  .      1_555  N
  Ba1       O11       Ge4                97.5(5)      2_656  .      2_656  N
  Ba1       O11       O8               82.10(33)      2_656  .      1_555  N
  Ba1       O11       O9              108.87(35)      2_656  .      1_555  N
  Ba1       O11       O10              72.91(30)      2_656  .      1_455  N
  Ba1       O11       O10               140.2(4)      2_656  .      1_555  N
  Ba1       O11       O11              62.34(20)      2_656  .     -2_575  N
  Ba1       O11       O12               124.8(4)      2_656  .      2_656  N
  Ba1       O11       O13                92.5(4)      2_656  .      2_656  N
  Ge3       O11       Ge4               126.4(6)      1_555  .      2_656  N
  Ge3       O11       O8               34.71(31)      1_555  .      1_555  N
  Ge3       O11       O9               38.81(34)      1_555  .      1_555  N
  Ge3       O11       O10               124.8(5)      1_555  .      1_455  N
  Ge3       O11       O10              35.03(28)      1_555  .      1_555  N
  Ge3       O11       O11               122.1(4)      1_555  .     -2_575  N
  Ge3       O11       O12                97.4(4)      1_555  .      2_656  N
  Ge3       O11       O13               153.6(5)      1_555  .      2_656  N
  Ge4       O11       O8                118.0(5)      2_656  .      1_555  N
  Ge4       O11       O9                153.3(6)      2_656  .      1_555  N
  Ge4       O11       O10               105.7(5)      2_656  .      1_455  N
  Ge4       O11       O10                95.0(5)      2_656  .      1_555  N
  Ge4       O11       O11                39.7(4)      2_656  .     -2_575  N
  Ge4       O11       O12              31.62(28)      2_656  .      2_656  N
  Ge4       O11       O13              36.79(32)      2_656  .      2_656  N
  O8        O11       O9                 63.7(4)      1_555  .      1_555  N
  O8        O11       O10               131.9(4)      1_555  .      1_455  N
  O8        O11       O10                58.7(4)      1_555  .      1_555  N
  O8        O11       O11              93.71(32)      1_555  .     -2_575  N
  O8        O11       O12               102.7(4)      1_555  .      2_656  N
  O8        O11       O13               153.5(5)      1_555  .      2_656  N
  O9        O11       O10                86.3(5)      1_555  .      1_455  N
  O9        O11       O10                62.2(4)      1_555  .      1_555  N
  O9        O11       O11             157.20(35)      1_555  .     -2_575  N
  O9        O11       O12               122.6(5)      1_555  .      2_656  N
  O9        O11       O13               141.5(5)      1_555  .      2_656  N
  O10       O11       O10               138.5(6)      1_455  .      1_555  N
  O10       O11       O11             109.06(30)      1_455  .     -2_575  N
  O10       O11       O12               125.3(5)      1_455  .      2_656  N
  O10       O11       O13                69.4(4)      1_455  .      2_656  N
  O10       O11       O11             109.78(31)      1_555  .     -2_575  N
  O10       O11       O12              63.89(33)      1_555  .      2_656  N
  O10       O11       O13               118.9(4)      1_555  .      2_656  N
  O11       O11       O12              62.48(25)     -2_575  .      2_656  N
  O11       O11       O13              61.29(27)     -2_575  .      2_656  N
  O12       O11       O13                59.5(4)      2_656  .      2_656  N
  Yb1       O12       Yb1               104.0(5)      2_646  .     -1_666  N
  Yb1       O12       Ba1                96.3(4)      2_646  .      1_556  N
  Yb1       O12       Ge4             126.10(32)      2_646  .      1_555  N
  Yb1       O12       O5               49.86(26)      2_646  .      2_646  N
  Yb1       O12       O5                135.0(6)      2_646  .     -1_666  N
  Yb1       O12       O11              94.66(31)      2_646  .      2_646  N
  Yb1       O12       O11               144.1(6)      2_646  .     -1_666  N
  Yb1       O12       O13              53.51(28)      2_646  .      1_455  N
  Yb1       O12       O13             125.75(31)      2_646  .      1_555  N
  Yb1       O12       Ba1                96.3(4)     -1_666  .      1_556  N
  Yb1       O12       Ge4             126.10(32)     -1_666  .      1_555  N
  Yb1       O12       O5                135.0(6)     -1_666  .      2_646  N
  Yb1       O12       O5               49.86(26)     -1_666  .     -1_666  N
  Yb1       O12       O11               144.1(6)     -1_666  .      2_646  N
  Yb1       O12       O11              94.66(31)     -1_666  .     -1_666  N
  Yb1       O12       O13              53.51(28)     -1_666  .      1_455  N
  Yb1       O12       O13             125.75(31)     -1_666  .      1_555  N
  Ba1       O12       Ge4                96.6(6)      1_556  .      1_555  N
  Ba1       O12       O5               59.18(33)      1_556  .      2_646  N
  Ba1       O12       O5               59.18(33)      1_556  .     -1_666  N
  Ba1       O12       O11               112.1(4)      1_556  .      2_646  N
  Ba1       O12       O11               112.1(4)      1_556  .     -1_666  N
  Ba1       O12       O13               115.2(6)      1_556  .      1_455  N
  Ba1       O12       O13                61.4(4)      1_556  .      1_555  N
  Ge4       O12       O5                 95.7(4)      1_555  .      2_646  N
  Ge4       O12       O5                 95.7(4)      1_555  .     -1_666  N
  Ge4       O12       O11              32.77(28)      1_555  .      2_646  N
  Ge4       O12       O11              32.77(28)      1_555  .     -1_666  N
  Ge4       O12       O13               148.3(8)      1_555  .      1_455  N
  Ge4       O12       O13                35.1(4)      1_555  .      1_555  N
  O5        O12       O5                118.2(7)      2_646  .     -1_666  N
  O5        O12       O11              80.14(35)      2_646  .      2_646  N
  O5        O12       O11               128.4(5)      2_646  .     -1_666  N
  O5        O12       O13               100.4(4)      2_646  .      1_455  N
  O5        O12       O13                77.9(4)      2_646  .      1_555  N
  O5        O12       O11               128.4(5)     -1_666  .      2_646  N
  O5        O12       O11              80.14(35)     -1_666  .     -1_666  N
  O5        O12       O13               100.4(4)     -1_666  .      1_455  N
  O5        O12       O13                77.9(4)     -1_666  .      1_555  N
  O11       O12       O11                55.0(5)      2_646  .     -1_666  N
  O11       O12       O13               124.5(6)      2_646  .      1_455  N
  O11       O12       O13                58.3(4)      2_646  .      1_555  N
  O11       O12       O13               124.5(6)     -1_666  .      1_455  N
  O11       O12       O13                58.3(4)     -1_666  .      1_555  N
  O13       O12       O13               176.6(9)      1_455  .      1_555  N
  Yb1       O13       Yb1               104.1(6)      2_746  .     -1_766  N
  Yb1       O13       Ba1               101.6(4)      2_746  .      1_556  N
  Yb1       O13       Ge4               124.7(4)      2_746  .      1_555  N
  Yb1       O13       O8               48.84(31)      2_746  .      2_747  N
  Yb1       O13       O8                100.9(6)      2_746  .     -1_767  N
  Yb1       O13       O11              89.64(32)      2_746  .      2_646  N
  Yb1       O13       O11               138.7(6)      2_746  .     -1_666  N
  Yb1       O13       O12             127.05(30)      2_746  .      1_555  N
  Yb1       O13       O12              53.55(31)      2_746  .      1_655  N
  Yb1       O13       Ba1               101.6(4)     -1_766  .      1_556  N
  Yb1       O13       Ge4               124.7(4)     -1_766  .      1_555  N
  Yb1       O13       O8                100.9(6)     -1_766  .      2_747  N
  Yb1       O13       O8               48.84(31)     -1_766  .     -1_767  N
  Yb1       O13       O11               138.7(6)     -1_766  .      2_646  N
  Yb1       O13       O11              89.64(32)     -1_766  .     -1_666  N
  Yb1       O13       O12             127.05(30)     -1_766  .      1_555  N
  Yb1       O13       O12              53.55(31)     -1_766  .      1_655  N
  Ba1       O13       Ge4                93.3(5)      1_556  .      1_555  N
  Ba1       O13       O8               54.06(30)      1_556  .      2_747  N
  Ba1       O13       O8               54.06(30)      1_556  .     -1_767  N
  Ba1       O13       O11               113.7(5)      1_556  .      2_646  N
  Ba1       O13       O11               113.7(5)      1_556  .     -1_666  N
  Ba1       O13       O12                59.4(4)      1_556  .      1_555  N
  Ba1       O13       O12               124.0(7)      1_556  .      1_655  N
  Ge4       O13       O8                129.7(5)      1_555  .      2_747  N
  Ge4       O13       O8                129.7(5)      1_555  .     -1_767  N
  Ge4       O13       O11              36.76(32)      1_555  .      2_646  N
  Ge4       O13       O11              36.76(32)      1_555  .     -1_666  N
  Ge4       O13       O12                33.9(4)      1_555  .      1_555  N
  Ge4       O13       O12               142.8(8)      1_555  .      1_655  N
  O8        O13       O8                 65.0(5)      2_747  .     -1_767  N
  O8        O13       O11             116.74(35)      2_747  .      2_646  N
  O8        O13       O11               165.1(6)      2_747  .     -1_666  N
  O8        O13       O12               102.9(5)      2_747  .      1_555  N
  O8        O13       O12                80.0(5)      2_747  .      1_655  N
  O8        O13       O11               165.1(6)     -1_767  .      2_646  N
  O8        O13       O11             116.74(35)     -1_767  .     -1_666  N
  O8        O13       O12               102.9(5)     -1_767  .      1_555  N
  O8        O13       O12                80.0(5)     -1_767  .      1_655  N
  O11       O13       O11                57.4(5)      2_646  .     -1_666  N
  O11       O13       O12                62.2(4)      2_646  .      1_555  N
  O11       O13       O12               114.9(5)      2_646  .      1_655  N
  O11       O13       O12                62.2(4)     -1_666  .      1_555  N
  O11       O13       O12               114.9(5)     -1_666  .      1_655  N
  O12       O13       O12               176.6(9)      1_555  .      1_655  N

# Information for phase 2
data_BAYB6GE7O24_9913_phase_2

_pd_block_id
  2023-01-23T12:44|BAYB6GE7O24_9913_phase2|Lipina||

# Histograms for phase 2
loop_   _pd_block_diffractogram_id
  2023-01-23T12:44|BAYB6GE7O24_9913_H_01|Lipina|STADI-P

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

_pd_char_particle_morphology      ?

_chemical_name_systematic
"Biytterbium Bigermanate"
_chemical_name_common             "ytterbium germanate"
_chemical_formula_moiety          ?
_chemical_formula_structural      "Yb2Ge2O7"
_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      4.311
_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                         "Yb2Ge2O7"
_cell_length_a                         6.7509(4)
_cell_length_b                         6.7509
_cell_length_c                         12.2739(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           559.38(7)
_symmetry_cell_setting                 tetragonal
_symmetry_space_group_name_H-M         "P 41 21 2"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y+1/2,+x+1/2,+z+1/4 
       3 -x,-y,+z+1/2 
       4 +y+1/2,-x+1/2,+z+3/4 
       5 -x+1/2,+y+1/2,-z+1/4 
       6 -y,-x,-z+1/2 
       7 +x+1/2,-y+1/2,-z+3/4 
       8 +y,+x,-z 

# 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
Yb
Yb      0.8782       0.35         0.6351       1.0        Uiso   0.025         8
Ge
Ge      0.4018       0.345        0.6291       1.0        Uiso   0.025         8
O 
O1      0.0635       0.3368       0.0712       1.0        Uiso   0.025         8
O 
O2      0.357        0.1889       0.2956       1.0        Uiso   0.025         8
O 
O3      0.4246       0.4717       0.1249       1.0        Uiso   0.025         8
O 
O4      0.696        0.696        0.0          1.0        Uiso   0.025         4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Yb  8.0        
                   Ge  8.0        
                   O  28.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ge2 O7 Yb2"
_chemical_formula_weight               603.25
_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
   ?   ?   ?   ?   ?   ?

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
   ?   ?   ?   ?   ?   ?   ?   ?

# Powder diffraction data for histogram  1
data_BAYB6GE7O24_9913_p_01

_pd_block_id
  2023-01-23T12:44|BAYB6GE7O24_9913_H_01|Lipina|STADI-P
#==============================================================================
# 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'






# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2023-01-23T12:44|BAYB6GE7O24_9913_phase1|Lipina||
           98.3
;
 CW Profile function number 4 with  21 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.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =   45.003 #2(GV)   =    0.000 #3(GW)   =   16.922
 #4(GP)   =    0.000 #5(LX)   =    3.407 #6(ptec) =    -0.95
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0225 #11(H/L) =   0.0227 #12(eta) =   0.4740
 #13(S400 ) =  0.0E+00 #14(S040 ) =  3.0E-04 #15(S004 ) =  2.4E-03
 #16(S220 ) = -2.1E-03 #17(S202 ) =  3.5E-02 #18(S022 ) =  1.4E-04
 #19(S301 ) =  2.0E-02 #20(S103 ) =  3.8E-02 #21(S121 ) = -3.5E-03
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
           0.00100
  2  2023-01-23T12:44|BAYB6GE7O24_9913_phase2|Lipina||
            1.700(30)
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   87.232 #2(GV)   =  -21.900 #3(GW)   =   17.298
 #4(LX)   =    5.213 #5(LY)   =    0.000 #6(trns) =    0.000
 #7(asym) =   1.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100

loop_ _atom_type_symbol
      _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
  Yb    0.000    0.000
 28.6641 1.98890 15.4345 0.25712 15.3087 10.6647 2.98963 100.417 7.56672 
  International_Tables_Vol_C
  Ba    0.000    0.000
 20.3361 3.21600 19.2970 0.27560 10.8880 20.2073 2.69590 167.202 2.77310 
  International_Tables_Vol_C
  Ge    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    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              0.0234
_pd_proc_ls_prof_wR_factor             0.0315
_pd_proc_ls_prof_wR_expected           0.0210
_refine_ls_R_Fsqd_factor               0.01950

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    1532.57     2:   -1764.34     3:    1125.78     4:   -572.827    
      5:    179.014     6:   -7.30899     7:   -42.3429     8:    48.9556    
      9:   -26.6185    10:   -9.47978    11:   -2.66550    12:    14.3450    
     13:    9.52055    14:    4.94692    15:   -10.8190    16:    11.4709    
     17:   -19.4414    18:    1.23973    19:   -1.46560    20:   -1.76064    
     21:   -1.82985    22:   -2.49112    23:    2.15264    24:    2.44614    
     25:    1.62168    26:    1.08192    27:  -0.504995    28:    1.79802    
     29:   -2.26788    30:   0.998126    31:   -2.59445    32:   -6.34342    
     33:    3.29516    34:   -4.93367    35:   0.171908    36:   -2.31960    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.27850E-02     0.0000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.0
_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_info_datetime                 2023-01-23T12:44:44
_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              4.96837
_pd_proc_2theta_range_max              119.94836
_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
  5118.0      0.0001954   5028.09766   5029.12207
  4981.0      0.0002008   5024.86182   5025.91992
  5052.0      0.0001979   5022.03027   5023.12451
  4966.0      0.0002014   5019.56396   5020.69580
  4994.0      0.0002002   5017.42627   5018.59766
  4925.0      0.0002030   5015.58301   5016.79688
  5088.0      0.0001965   5014.00195   5015.25977
  4954.0      0.0002019   5012.65283   5013.95703
  5045.0      0.0001982   5011.50732   5012.86084
  5016.0      0.0001994   5010.53809   5011.94434
  4942.0      0.0002023   5009.72070   5011.18164
  4962.0      0.0002015   5009.03223   5010.55176
  4936.0      0.0002026   5008.44971   5010.03174
  5003.0      0.0001999   5007.95361   5009.60156
  5044.0      0.0001983   5007.52539   5009.24414
  5095.0      0.0001963   5007.14648   5008.94092
  5020.0      0.0001992   5006.80127   5008.67676
  5152.0      0.0001941   5006.47461   5008.43604
  4972.0      0.0002011   5006.15234   5008.20654
  5109.0      0.0001957   5005.82227   5007.97607
  5065.0      0.0001974   5005.47168   5007.73340
  5044.0      0.0001983   5005.09033   5007.46777
  4964.0      0.0002015   5004.66846   5007.17139
  5131.0      0.0001949   5004.19727   5006.83643
  5003.0      0.0001999   5003.66748   5006.45605
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  2740.0      0.000365    2590.71704   2759.59619
  2766.0      0.000362    2587.53711   2751.86450
  2722.0      0.000367    2584.36279   2733.28589
  2681.0      0.000373    2581.19482   2708.88379
  2641.0      0.000379    2578.03247   2685.19043
  2665.0      0.000375    2574.87598   2666.01245
  2674.0      0.000374    2571.72534   2652.51123
  2634.0      0.000380    2568.58081   2644.25610
  2624.0      0.000381    2565.44141   2640.29272
  2581.0      0.000387    2562.30786   2639.81152
  2672.0      0.000374    2559.17993   2643.69409
  2718.0      0.000368    2556.05811   2653.68677
  2585.0      0.000387    2552.94165   2673.93701
  2721.0      0.000368    2549.83057   2711.41626
  2778.0      0.000360    2546.72485   2776.42017
  2916.0      0.0003429   2543.62524   2882.72412
  3050.0      0.0003279   2540.53027   3047.30542
  3256.0      0.0003071   2537.44116   3289.02612
  3585.0      0.0002789   2534.35718   3624.46802
  4032.0      0.0002480   2531.27881   4056.43384
  4597.0      0.0002175   2528.20532   4556.25195
  5058.0      0.0001977   2525.13696   5047.10352
  5530.0      0.0001808   2522.07397   5405.94434
  5532.0      0.0001808   2519.01587   5501.71289
  5362.0      0.0001865   2515.96338   5267.82715
  4904.0      0.0002039   2512.91528   4760.67285
  4294.0      0.0002329   2509.87231   4144.99463
  3593.0      0.0002783   2506.83447   3583.54712
  3101.0      0.0003225   2503.80151   3160.64600
  2834.0      0.000353    2500.77344   2886.13550
  2713.0      0.000369    2497.75000   2727.85889
  2729.0      0.000366    2494.73120   2643.50903
  2467.0      0.000405    2491.71753   2598.54639
  2588.0      0.000386    2488.70825   2572.53467
  2583.0      0.000387    2485.70386   2555.19043
  2585.0      0.000387    2482.70361   2542.05591
  2546.0      0.000393    2479.70825   2531.30176
  2446.0      0.000409    2476.71729   2522.11768
  2546.0      0.000393    2473.73047   2514.07935
  2479.0      0.000403    2470.74829   2505.58716
  2595.0      0.000385    2467.77051   2499.16138
  2405.0      0.000416    2464.79712   2493.28979
  2449.0      0.000408    2461.82764   2487.87793
  2627.0      0.000381    2458.86230   2482.86108
  2387.0      0.000419    2455.90161   2478.19800
  2451.0      0.000408    2452.94458   2471.38843
  2421.0      0.000413    2449.99194   2467.40112
  2503.0      0.000400    2447.04321   2463.61255
  2471.0      0.000405    2444.09839   2459.91382
  2405.0      0.000416    2441.15771   2460.54321
  2390.0      0.000418    2438.22070   2456.89624
  2446.0      0.000409    2435.28760   2453.25293
  2355.0      0.000425    2432.35815   2449.71069
  2362.0      0.000423    2429.43286   2446.32910
  2437.0      0.000410    2426.51099   2443.12695
  2483.0      0.000403    2423.59277   2440.62573
  2352.0      0.000425    2420.67822   2437.78491
  2355.0      0.000425    2417.76733   2435.10864
  2450.0      0.000408    2414.86011   2432.61426
  2420.0      0.000413    2411.95605   2430.35278
  2395.0      0.000418    2409.05542   2428.45215
  2292.0      0.000436    2406.15845   2427.19995
  2434.0      0.000411    2403.26465   2427.18481
  2429.0      0.000412    2400.37451   2429.43311
  2384.0      0.000419    2397.48730   2435.36328
  2444.0      0.000409    2394.60376   2446.34058
  2433.0      0.000411    2391.72290   2462.72119
  2437.0      0.000410    2388.84521   2482.60400
  2380.0      0.000420    2385.97119   2500.70581
  2487.0      0.000402    2383.10010   2508.85449
  2567.0      0.000390    2380.23169   2501.12354
  2461.0      0.000406    2377.36646   2480.76123
  2370.0      0.000422    2374.50415   2456.26733
  2423.0      0.000413    2371.64502   2434.20703
  2340.0      0.000427    2368.78857   2417.46167
  2371.0      0.000422    2365.93506   2406.29492
  2320.0      0.000431    2363.08423   2399.66138
  2366.0      0.000423    2360.23633   2396.35205
  2375.0      0.000421    2357.39136   2395.69751
  2345.0      0.000426    2354.54883   2397.19165
  2339.0      0.000428    2351.70923   2401.02222
  2354.0      0.000425    2348.87183   2411.93481
  2418.0      0.000414    2346.03760   2429.80322
  2438.0      0.000410    2343.20557   2456.59961
  2575.0      0.000388    2340.37598   2493.41357
  2556.0      0.000391    2337.54932   2539.01587
  2642.0      0.000379    2334.72534   2588.03931
  2546.0      0.000393    2331.90332   2630.18115
  2608.0      0.000383    2329.08374   2652.02002
  2680.0      0.000373    2326.26660   2642.95361
  2689.0      0.000372    2323.45215   2604.86426
  2571.0      0.000389    2320.63989   2553.79980
  2488.0      0.000402    2317.82983   2507.57983
  2429.0      0.000412    2315.02197   2477.27124
  2453.0      0.000408    2312.21680   2467.75684
  2554.0      0.000392    2309.41357   2481.82739
  2517.0      0.000397    2306.61230   2525.07227
  2624.0      0.000381    2303.81372   2609.85205
  2800.0      0.000357    2301.01685   2757.49951
  3127.0      0.0003198   2298.22266   2998.36304
  3485.0      0.0002869   2295.43018   3368.73511
  3902.0      0.0002563   2292.63989   3902.76196
  4597.0      0.0002175   2289.85181   4614.03076
  5473.0      0.0001827   2287.06592   5466.12256
  6443.0      0.0001552   2284.28174   6343.19873
  6980.0      0.0001433   2281.49976   7045.89014
  7312.0      0.0001368   2278.71948   7338.65088
  7056.0      0.0001417   2275.94165   7073.18457
  6365.0      0.0001571   2273.16577   6345.77197
  5534.0      0.0001807   2270.39136   5452.03906
  4818.0      0.0002076   2267.61914   4648.49707
  4026.0      0.0002484   2264.84912   4038.25098
  3557.0      0.0002811   2262.08057   3597.84692
  3286.0      0.0003043   2259.31421   3257.22681
  3008.0      0.0003324   2256.54956   2975.06885
  2853.0      0.0003505   2253.78711   2747.58472
  2580.0      0.000388    2251.02612   2579.81348
  2509.0      0.000399    2248.26685   2466.79517
  2362.0      0.000423    2245.50977   2397.41284
  2392.0      0.000418    2242.75464   2356.51587
  2404.0      0.000416    2240.00122   2331.50781
  2391.0      0.000418    2237.24927   2314.51831
  2330.0      0.000429    2234.49927   2301.55713
  2241.0      0.000446    2231.75098   2290.84937
  2307.0      0.000433    2229.00488   2281.61670
  2337.0      0.000428    2226.26050   2273.46777
  2310.0      0.000433    2223.51758   2266.16382
  2283.0      0.000438    2220.77637   2259.53662
  2220.0      0.000450    2218.03735   2253.46094
  2237.0      0.000447    2215.29980   2247.83887
  2219.0      0.000451    2212.56421   2242.59546
  2270.0      0.000441    2209.83008   2237.66968
  2220.0      0.000450    2207.09814   2233.01416
  2186.0      0.000457    2204.36743   2228.58936
  2135.0      0.000468    2201.63867   2224.36426
  2216.0      0.000451    2198.91187   2220.31323
  2181.0      0.000459    2196.18677   2216.41431
  2220.0      0.000450    2193.46338   2212.65015
  2259.0      0.000443    2190.74170   2209.00659
  2140.0      0.000467    2188.02173   2205.38232
  2206.0      0.000453    2185.30396   2201.94897
  2274.0      0.000440    2182.58740   2198.60571
  2202.0      0.000454    2179.87305   2195.34741
  2148.0      0.000466    2177.16040   2192.16846
  2288.0      0.000437    2174.44971   2189.06592
  2172.0      0.000460    2171.74048   2185.79541
  2184.0      0.000458    2169.03296   2182.84814
  2178.0      0.000459    2166.32764   2179.97339
  2238.0      0.000447    2163.62378   2177.17432
  2135.0      0.000468    2160.92236   2174.45313
  2205.0      0.000454    2158.22217   2171.81641
  2102.0      0.000476    2155.52393   2169.27051
  2156.0      0.000464    2152.82788   2166.82715
  2158.0      0.000463    2150.13354   2164.50000
  2102.0      0.000476    2147.44141   2162.30737
  2097.0      0.000477    2144.75073   2160.27368
  2189.0      0.000457    2142.06201   2158.43311
  2174.0      0.000460    2139.37549   2156.83276
  2140.0      0.000467    2136.69067   2155.54395
  2159.0      0.000463    2134.00830   2154.69019
  2111.0      0.000474    2131.32739   2154.82642
  2144.0      0.000466    2128.64893   2155.81299
  2135.0      0.000468    2125.97192   2158.91992
  2110.0      0.000474    2123.29736   2161.71631
  2156.0      0.000464    2120.62476   2175.85693
  2238.0      0.000447    2117.95410   2201.69556
  2282.0      0.000438    2115.28589   2245.78101
  2336.0      0.000428    2112.61938   2315.81885
  2404.0      0.000416    2109.95508   2418.08545
  2432.0      0.000411    2107.29321   2555.38940
  2668.0      0.000375    2104.63330   2717.73364
  2922.0      0.0003422   2101.97559   2879.59937
  3067.0      0.0003261   2099.32007   2999.81201
  3030.0      0.0003300   2096.66675   3032.39966
  2983.0      0.0003352   2094.01611   2952.22778
  2854.0      0.0003504   2091.36719   2783.70923
  2683.0      0.000373    2088.72095   2586.29053
  2454.0      0.000407    2086.07666   2410.39160
  2289.0      0.000437    2083.43530   2280.00464
  2221.0      0.000450    2080.79590   2195.86011
  2220.0      0.000450    2078.15894   2147.24463
  2145.0      0.000466    2075.52441   2120.67090
  2140.0      0.000467    2072.89258   2105.72998
  2130.0      0.000469    2070.26318   2096.29517
  2043.0      0.000489    2067.63599   2089.36230
  2113.0      0.000473    2065.01123   2083.67383
  2047.0      0.000489    2062.38965   2078.71167
  1994.0      0.000502    2059.77026   2074.24194
  2033.0      0.000492    2057.15356   2070.13940
  2090.0      0.000478    2054.53931   2066.32178
  2064.0      0.000484    2051.92822   2062.73145
  2023.0      0.000494    2049.31934   2059.32690
  2044.0      0.000489    2046.71338   2056.07666
  2024.0      0.000494    2044.11035   2052.95801
  2100.0      0.000476    2041.51013   2049.95435
  2003.0      0.000499    2038.91248   2047.05261
  1973.0      0.000507    2036.31763   2044.24585
  1972.0      0.000507    2033.72559   2041.63574
  1996.0      0.000501    2031.13684   2039.01196
  2069.0      0.000483    2028.55078   2036.47986
  2074.0      0.000482    2025.96790   2034.04614
  2084.0      0.000480    2023.38782   2031.72180
  2022.0      0.000495    2020.81067   2029.52478
  2051.0      0.000488    2018.23706   2027.48560
  2069.0      0.000483    2015.66614   2025.66077
  1996.0      0.000501    2013.09863   2024.16919
  2026.0      0.000494    2010.53394   2023.26477
  1994.0      0.000502    2007.97290   2023.47656
  1979.0      0.000505    2005.41467   2026.60156
  2006.0      0.000499    2002.85974   2032.82031
  2153.0      0.000464    2000.30835   2045.58765
  2049.0      0.000488    1997.76050   2068.55078
  2154.0      0.000464    1995.21545   2105.76050
  2164.0      0.000462    1992.67395   2160.12500
  2165.0      0.000462    1990.13586   2230.57397
  2284.0      0.000438    1987.60144   2308.71265
  2363.0      0.000423    1985.07056   2377.22583
  2461.0      0.000406    1982.54297   2414.45264
  2453.0      0.000408    1980.01880   2398.38672
  2355.0      0.000425    1977.49866   2331.71460
  2179.0      0.000459    1974.98181   2239.48877
  2126.0      0.000470    1972.46863   2150.41284
  2054.0      0.000487    1969.95935   2081.34204
  2039.0      0.000490    1967.45349   2036.27063
  2004.0      0.000499    1964.95178   2011.15991
  2003.0      0.000499    1962.45361   1999.72705
  2025.0      0.000494    1959.95923   1997.35120
  2019.0      0.000495    1957.46899   2002.30737
  1956.0      0.000511    1954.98267   2015.27771
  2024.0      0.000494    1952.49988   2038.14185
  1985.0      0.000504    1950.02112   2071.56006
  2104.0      0.000475    1947.54639   2116.39429
  2150.0      0.000465    1945.07605   2166.60864
  2103.0      0.000476    1942.60962   2211.85596
  2234.0      0.000448    1940.14697   2238.07495
  2139.0      0.000468    1937.68848   2232.64795
  2174.0      0.000460    1935.23450   2193.69141
  2143.0      0.000467    1932.78442   2134.53369
  2066.0      0.000484    1930.33875   2073.38354
  2028.0      0.000493    1927.89722   2022.47485
  1971.0      0.000507    1925.46021   1986.18115
  1847.0      0.000541    1923.02710   1963.22009
  1943.0      0.000515    1920.59851   1949.76685
  2006.0      0.000499    1918.17432   1941.98340
  1876.0      0.000533    1915.75476   1937.20581
  1923.0      0.000520    1913.33960   1934.02051
  1911.0      0.000523    1910.92871   1931.87524
  1881.0      0.000532    1908.52222   1930.66382
  1982.0      0.000505    1906.12048   1930.41431
  1894.0      0.000528    1903.72351   1931.05127
  1926.0      0.000519    1901.33105   1932.20435
  1888.0      0.000530    1898.94299   1933.09021
  1938.0      0.000516    1896.55957   1934.36780
  1971.0      0.000507    1894.18127   1932.44189
  1927.0      0.000519    1891.80725   1929.71814
  1956.0      0.000511    1889.43835   1927.37524
  1891.0      0.000529    1887.07385   1926.32190
  1918.0      0.000521    1884.71472   1927.25000
  1896.0      0.000527    1882.35999   1930.86670
  1950.0      0.000513    1880.01001   1938.12781
  1953.0      0.000512    1877.66528   1950.36438
  1973.0      0.000507    1875.32532   1969.18298
  2014.0      0.000497    1872.99048   1996.14746
  2049.0      0.000488    1870.66040   2032.42493
  2177.0      0.000459    1868.33521   2078.71387
  2194.0      0.000456    1866.01550   2136.19702
  2206.0      0.000453    1863.70044   2208.62134
  2303.0      0.000434    1861.39075   2305.69019
  2333.0      0.000429    1859.08606   2445.96973
  2759.0      0.000362    1856.78662   2651.98926
  2983.0      0.0003352   1854.49219   2935.24341
  3193.0      0.0003132   1852.20288   3280.90186
  3627.0      0.0002757   1849.91895   3641.56860
  4019.0      0.0002488   1847.64014   3942.67651
  4105.0      0.0002436   1845.36694   4105.89990
  4059.0      0.0002464   1843.09863   4096.24121
  4060.0      0.0002463   1840.83569   3940.20605
  3716.0      0.0002691   1838.57825   3678.88208
  3426.0      0.0002919   1836.32605   3345.20581
  2981.0      0.0003355   1834.07935   2976.51221
  2806.0      0.000356    1831.83777   2636.12646
  2376.0      0.000421    1829.60168   2364.09351
  2231.0      0.000448    1827.37134   2170.81177
  1993.0      0.000502    1825.14612   2046.72583
  1983.0      0.000504    1822.92676   1973.30273
  1936.0      0.000517    1820.71252   1931.73450
  1948.0      0.000513    1818.50415   1907.83887
  1892.0      0.000529    1816.30103   1892.98669
  1909.0      0.000524    1814.10339   1882.74268
  1830.0      0.000546    1811.91162   1875.08423
  1926.0      0.000519    1809.72534   1869.13232
  1895.0      0.000528    1807.54468   1864.22522
  1860.0      0.000538    1805.36951   1860.72046
  1954.0      0.000512    1803.20007   1858.26233
  1898.0      0.000527    1801.03638   1856.85925
  1946.0      0.000514    1798.87817   1856.62964
  1917.0      0.000522    1796.72595   1857.88855
  1806.0      0.000554    1794.57910   1861.35901
  1854.0      0.000539    1792.43811   1868.59705
  1973.0      0.000507    1790.30310   1882.71411
  2003.0      0.000499    1788.17346   1909.40271
  2021.0      0.000495    1786.04993   1958.05310
  2033.0      0.000492    1783.93176   2042.29712
  2147.0      0.000466    1781.81982   2191.97070
  2410.0      0.000415    1779.71338   2394.33862
  2613.0      0.000383    1777.61267   2663.56543
  2932.0      0.0003411   1775.51794   2976.28223
  3257.0      0.0003070   1773.42896   3276.80469
  3372.0      0.0002966   1771.34607   3483.16577
  3451.0      0.0002898   1769.26868   3512.53906
  3301.0      0.0003029   1767.19727   3335.07690
  3034.0      0.0003296   1765.13184   3015.33423
  2579.0      0.000388    1763.07214   2663.82300
  2402.0      0.000416    1761.01843   2362.55005
  2122.0      0.000471    1758.97046   2146.36963
  1978.0      0.000506    1756.92859   2010.97400
  1987.0      0.000503    1754.89233   1936.11340
  1963.0      0.000509    1752.86206   1898.51392
  1915.0      0.000522    1750.83777   1880.71594
  1875.0      0.000533    1748.81958   1872.93945
  1913.0      0.000523    1746.80701   1870.58545
  1914.0      0.000522    1744.80029   1871.94104
  1959.0      0.000510    1742.79956   1876.82434
  1963.0      0.000509    1740.80493   1886.04907
  1985.0      0.000504    1738.81628   1902.09973
  1983.0      0.000504    1736.83337   1930.48120
  1981.0      0.000505    1734.85620   1982.21289
  2148.0      0.000466    1732.88513   2077.12207
  2300.0      0.000435    1730.92029   2246.84473
  2720.0      0.000368    1728.96094   2534.56470
  3109.0      0.0003216   1727.00781   2986.01270
  3549.0      0.0002818   1725.06042   3626.73169
  4488.0      0.0002228   1723.11914   4427.81055
  5285.0      0.0001892   1721.18359   5274.58008
  5909.0      0.0001692   1719.25391   5964.69678
  6172.0      0.0001620   1717.33032   6257.32227
  6113.0      0.0001636   1715.41284   5995.47070
  5344.0      0.0001871   1713.50085   5258.85840
  4325.0      0.0002312   1711.59485   4329.78027
  3546.0      0.0002820   1709.69458   3475.93799
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  740.0       0.001351    488.06229    757.04803
  795.0       0.001258    487.98105    761.62885
  765.0       0.001307    487.88321    765.52295
  789.0       0.001267    487.76871    768.57251
  724.0       0.001381    487.63791    770.59454
  802.0       0.001247    487.49091    771.42108
  756.0       0.001323    487.32803    770.94189
  776.0       0.001289    487.14954    769.14520
  762.0       0.001312    486.95575    766.17352
  757.0       0.001321    486.74716    762.19324
  744.0       0.001344    486.52396    757.46350
  743.0       0.001346    486.28680    752.18860
  704.0       0.001420    486.03610    746.53015
  728.0       0.001374    485.77243    740.50317
  754.0       0.001326    485.49628    734.13483
  745.0       0.001342    485.20850    727.49652
  743.0       0.001346    484.90948    720.56122
  707.0       0.001414    484.59995    713.45703
  680.0       0.001471    484.28088    706.31201
  714.0       0.001401    483.95276    699.25165
  635.0       0.001575    483.61673    692.38422
  705.0       0.001418    483.27335    685.78809
  715.0       0.001399    482.92383    679.52393
  624.0       0.001603    482.56894    673.60846
  698.0       0.001433    482.20956    668.08759
  682.0       0.001466    481.84708    663.02808
  704.0       0.001420    481.48212    658.52423
  661.0       0.001513    481.11612    654.72125
  701.0       0.001427    480.74997    651.79871
  653.0       0.001531    480.38513    649.96564
  644.0       0.001553    480.02246    649.46198
  630.0       0.001587    479.66351    650.54883
  655.0       0.001527    479.30942    653.48590
  628.0       0.001592    478.96121    658.49139
  628.0       0.001592    478.62057    665.70911
  658.0       0.001520    478.28857    675.13800
  657.0       0.001522    477.96677    686.64948
  653.0       0.001531    477.65619    699.96344
  730.0       0.001370    477.35855    714.51489
  714.0       0.001401    477.07495    729.72198
  696.0       0.001437    476.80698    744.78607
  764.0       0.001309    476.55588    758.95331
  781.0       0.001280    476.32297    771.47565
  753.0       0.001328    476.10971    781.70221
  820.0       0.001220    475.91733    789.26654
  829.0       0.001206    475.74725    793.68195
  819.0       0.001221    475.60062    794.56708
  790.0       0.001266    475.47882    791.76611
  815.0       0.001227    475.38300    785.28455
  824.0       0.001214    475.31424    775.47900
  802.0       0.001247    475.27371    763.03906
  801.0       0.001248    475.26242    748.92462
  750.0       0.001333    475.28134    734.20874
  737.0       0.001357    475.33130    719.92529
  731.0       0.001368    475.41312    706.96765
  747.0       0.001339    475.52750    696.04871
  764.0       0.001309    475.67493    687.69800
  737.0       0.001357    475.85583    682.13458
  770.0       0.001299    476.07062    679.50336
  657.0       0.001522    476.31934    679.74677
  711.0       0.001406    476.60208    682.69470
  759.0       0.001318    476.91843    688.07043
  713.0       0.001403    477.26831    695.58966
  699.0       0.001431    477.65085    704.75879
  668.0       0.001497    478.06549    715.26788
  696.0       0.001437    478.51089    726.82843
  716.0       0.001397    478.98593    738.87933
  735.0       0.001361    479.48914    751.16357
  751.0       0.001332    480.01834    763.21539
  721.0       0.001387    480.57175    775.09430
  734.0       0.001362    481.14630    786.45105
  778.0       0.001285    481.73969    797.17401
  755.0       0.001325    482.34814    807.19293
  760.0       0.001316    482.96814    816.51953
  757.0       0.001321    483.59595    825.19434
  783.0       0.001277    484.22650    833.27063
  820.0       0.001220    484.85526    840.79254
  832.0       0.001202    485.47607    847.77283
  801.0       0.001248    486.08350    854.18494
  843.0       0.001186    486.67035    859.95026
  779.0       0.001284    487.22977    864.94574
  830.0       0.001205    487.75348    869.05438
  816.0       0.001225    488.23312    871.98395
  838.0       0.001193    488.65961    873.58698
  867.0       0.001153    489.02252    873.61676
  942.0       0.001062    489.31140    871.85529
  912.0       0.001096    489.51437    867.98468
  947.0       0.001056    489.61908    861.84564
  957.0       0.001045    489.61203    853.33044
  898.0       0.001114    489.47888    842.41736
  902.0       0.001109    489.20444    829.58997
  879.0       0.001138    488.77203    815.23657
  809.0       0.001236    488.16406    799.92657
  833.0       0.001200    487.36234    784.39941
  819.0       0.001221    486.34622    769.40491
  803.0       0.001245    485.09540    755.65051
  687.0       0.001456    483.58643    743.76343
  740.0       0.001351    481.79651    734.23590
  725.0       0.001379    479.69977    727.38794
  689.0       0.001451    477.26852    723.34576
  735.0       0.001361    474.47610    722.03442
  669.0       0.001495    471.29022    723.16669
  705.0       0.001418    467.68146    726.25720
  754.0       0.001326    463.61359    730.63440
  715.0       0.001399    459.05399    735.49127
  738.0      .            .            .
_pd_meas_number_of_points              5750
_pd_proc_number_of_points              5750

_reflns_number_total                   1891
_reflns_limit_h_min                    0
_reflns_limit_h_max                    7
_reflns_limit_k_min                    0
_reflns_limit_k_max                    31
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    14
_reflns_d_resolution_high              0.890
_reflns_d_resolution_low               13.948
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
