data_global

# 1. SUBMISSION DETAILS

_publ_contact_author_name                'Zima Vitezslav'
_publ_contact_author_address
;
Institute of Macromolecular Chemistry
of Academy of Sciences of the Czech Republic
Heyrovsky Sq. 2
162 06 Prague 6, Czech Republic
;
_publ_contact_author_email                'vitezslav.zima@upce.cz'
_publ_contact_author_fax                  '+420466036011'
_publ_contact_author_phone                '+420466036146'
_publ_requested_journal                   'Dalton Transactions'
#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
Synthesis and characterization of new barium methylphosphonates
;

# 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_address
'Melanova Klara'
;
Institute of Macromolecular Chemistry
of Academy of Sciences of the Czech Republic
Heyrovsky Sq. 2
162 06 Prague 6, Czech Republic
;

'Benes Ludvik'
;
Joint Laboratory of Solid State Chemistry
Faculty of Chemical Technology
University of Pardubice
Studentska 95, 532 10 Pardubice, Czech Republic
;

'Svoboda Jan'
;
Institute of Organic Chemistry and Technology
Faculty of Chemical Technology
University of Pardubice
Studentska 95, 532 10 Pardubice, Czech Republic
;

'Zima Vitezslav'
;
Institute of Macromolecular Chemistry
of Academy of Sciences of the Czech Republic
Heyrovsky Sq. 2
162 06 Prague 6, Czech Republic
;

'Vlcek Milan'
;
Institute of Macromolecular Chemistry
of Academy of Sciences of the Czech Republic
Heyrovsky Sq. 2
162 06 Prague 6, Czech Republic
;
'Trchova Miroslava'
;
Institute of Macromolecular Chemistry
of Academy of Sciences of the Czech Republic
Heyrovsky Sq. 2
162 06 Prague 6, Czech Republic
;

#==============================================================================
data_beta-BaCH3PO3

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-01-25T22:58
_audit_author_name                     "Svoboda Jan"
_audit_update_record
; 2017-01-25T22:58  Initial CIF as created by GSAS2CIF
;

# 5. OVERALL REFINEMENT & COMPUTING DETAILS
# The following items are used to identify the programs used.
_computing_structure_solution     'FOX'

#==============================================================================
# 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              483

_pd_char_colour                   white      # use ICDD colour descriptions
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           38
_refine_ls_goodness_of_fit_all         1.28
_refine_ls_number_restraints           17
_refine_ls_matrix_type                 full

#==============================================================================
# 8. Phase information from GSAS

_pd_phase_name                         'beta-BaCH3PO3'
_cell_length_a                         8.4501(6)
_cell_length_b                         7.2555(7)
_cell_length_c                         7.4604(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       99.837(8)
_cell_angle_gamma                      90.0
_cell_volume                           450.67(8)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
O 
O1      0.787(4)    -0.072(5)     0.514(5)     1.0        Uiso   0.025         4
O 
O2      0.8654(31)   0.221(5)     0.374(6)     1.0        Uiso   0.025         4
P 
P3      0.7647(16)   0.0673(29)   0.3278(31)   1.0        Uiso   0.025         4
O 
O4      0.831(4)    -0.037(5)     0.150(5)     1.0        Uiso   0.025         4
C 
C5      0.564(4)     0.159(7)     0.264(7)     1.0        Uiso   0.025         4
Ba
Ba      0.1361(5)    0.1312(11)   0.1757(11)   1.0        Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C Ba O3 P"
_chemical_formula_weight               228.31
_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
  O1        P3                 1.70(4)  .      1_555  N
  O1        Ba                 2.72(4)  .      2_645  N
  O1        Ba                 2.33(4)  .     -1_656  N
  O2        P3               1.408(29)  .      1_555  N
  O2        Ba               2.999(33)  .      1_655  N
  O2        Ba               3.001(33)  .      2_655  N
  O2        Ba                 3.11(4)  .     -2_655  N
  P3        O1                 1.70(4)  .      1_555  N
  P3        O2               1.408(29)  .      1_555  N
  P3        O4                 1.71(4)  .      1_555  N
  P3        C5                 1.81(4)  .      1_555  N
  P3        Ba               3.545(17)  .      1_655  N
  P3        Ba               3.275(17)  .      2_645  N
  O4        P3                 1.71(4)  .      1_555  N
  O4        Ba               2.828(30)  .      1_655  N
  O4        Ba                 2.73(4)  .      2_645  N
  O4        Ba                 2.58(4)  .     -1_655  N
  C5        P3                 1.81(4)  .      1_555  N
  Ba        O1                 2.72(4)  .      2_655  N
  Ba        O1                 2.33(4)  .     -1_656  N
  Ba        O2               2.999(33)  .      1_455  N
  Ba        O2               3.001(33)  .      2_645  N
  Ba        O2                 3.11(4)  .     -2_454  N
  Ba        P3               3.545(17)  .      1_455  N
  Ba        P3               3.275(17)  .      2_655  N
  Ba        O4               2.828(30)  .      1_455  N
  Ba        O4                 2.73(4)  .      2_655  N
  Ba        O4                 2.58(4)  .     -1_655  N
  Ba        Ba                4.533(6)  .      2_545  N
  Ba        Ba                4.533(6)  .      2_555  N
  Ba        Ba               3.704(14)  .     -1_555  N
  Ba        Ba                4.109(7)  .     -2_554  N
  Ba        Ba                4.109(7)  .     -2_555  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
  P3        O1        Ba                92.8(16)      1_555  .      2_645  N
  P3        O1        Ba               153.1(22)      1_555  .     -1_656  N
  Ba        O1        Ba               108.7(14)      2_645  .     -1_656  N
  P3        O2        Ba               100.9(16)      1_555  .      1_655  N
  P3        O2        Ba               139.9(16)      1_555  .      2_655  N
  P3        O2        Ba               142.1(18)      1_555  .     -2_666  N
  Ba        O2        Ba                98.1(10)      1_655  .      2_655  N
  Ba        O2        Ba                 84.5(6)      1_655  .     -2_666  N
  Ba        O2        Ba                 74.6(9)      2_655  .     -2_666  N
  O1        P3        O2               106.9(11)      1_555  .      1_555  N
  O1        P3        O4               111.5(11)      1_555  .      1_555  N
  O1        P3        C5               113.8(11)      1_555  .      1_555  N
  O1        P3        Ba                55.9(13)      1_555  .      2_645  N
  O2        P3        O4               106.0(12)      1_555  .      1_555  N
  O2        P3        C5               105.8(11)      1_555  .      1_555  N
  O2        P3        Ba               128.4(13)      1_555  .      2_645  N
  O4        P3        C5               112.1(11)      1_555  .      1_555  N
  O4        P3        Ba                56.3(13)      1_555  .      2_645  N
  C5        P3        Ba               125.8(13)      1_555  .      2_645  N
  P3        O4        Ba                99.8(16)      1_555  .      1_655  N
  P3        O4        Ba                92.3(15)      1_555  .      2_645  N
  P3        O4        Ba               162.2(20)      1_555  .     -1_655  N
  Ba        O4        Ba               109.4(11)      1_655  .      2_645  N
  Ba        O4        Ba                86.3(12)      1_655  .     -1_655  N
  Ba        O4        Ba               101.5(13)      2_645  .     -1_655  N
  O1        Ba        O1               127.8(12)      2_655  .     -1_656  N
  O1        Ba        O2               110.8(12)      2_655  .      1_455  N
  O1        Ba        O2               136.0(13)      2_655  .      2_645  N
  O1        Ba        O2                 63.9(9)      2_655  .     -2_465  N
  O1        Ba        P3                 31.3(8)      2_655  .      2_655  N
  O1        Ba        O4               127.0(11)      2_655  .      1_455  N
  O1        Ba        O4                62.4(11)      2_655  .      2_655  N
  O1        Ba        O4                69.2(12)      2_655  .     -1_655  N
  O1        Ba        Ba                102.3(8)      2_655  .     -1_555  N
  O1        Ba        Ba                 32.5(8)      2_655  .     -2_565  N
  O1        Ba        Ba                100.2(9)      2_655  .     -2_566  N
  O1        Ba        O2                69.9(12)     -1_656  .      1_455  N
  O1        Ba        O2                86.2(15)     -1_656  .      2_645  N
  O1        Ba        O2               145.6(12)     -1_656  .     -2_465  N
  O1        Ba        P3                99.1(11)     -1_656  .      2_655  N
  O1        Ba        O4                94.8(11)     -1_656  .      1_455  N
  O1        Ba        O4                72.5(12)     -1_656  .      2_655  N
  O1        Ba        O4               145.9(10)     -1_656  .     -1_655  N
  O1        Ba        Ba               129.8(11)     -1_656  .     -1_555  N
  O1        Ba        Ba               159.1(10)     -1_656  .     -2_565  N
  O1        Ba        Ba                 38.8(9)     -1_656  .     -2_566  N
  O2        Ba        O2                106.8(8)      1_455  .      2_645  N
  O2        Ba        O2                 75.8(5)      1_455  .     -2_465  N
  O2        Ba        P3                 90.7(8)      1_455  .      2_655  N
  O2        Ba        O4                 50.6(9)      1_455  .      1_455  N
  O2        Ba        O4                 66.2(9)      1_455  .      2_655  N
  O2        Ba        O4               137.2(11)      1_455  .     -1_655  N
  O2        Ba        Ba                 91.5(7)      1_455  .     -1_555  N
  O2        Ba        Ba                118.4(7)      1_455  .     -2_565  N
  O2        Ba        Ba                 48.9(7)      1_455  .     -2_566  N
  O2        Ba        O2                105.4(9)      2_645  .     -2_465  N
  O2        Ba        P3                162.5(8)      2_645  .      2_655  N
  O2        Ba        O4                 65.0(9)      2_645  .      1_455  N
  O2        Ba        O4               158.8(14)      2_645  .      2_655  N
  O2        Ba        O4                67.7(14)      2_645  .     -1_655  N
  O2        Ba        Ba                 54.1(7)      2_645  .     -1_555  N
  O2        Ba        Ba                107.8(8)      2_645  .     -2_565  N
  O2        Ba        Ba                121.9(8)      2_645  .     -2_566  N
  O2        Ba        P3                 79.5(7)     -2_465  .      2_655  N
  O2        Ba        O4                63.3(10)     -2_465  .      1_455  N
  O2        Ba        O4                92.5(11)     -2_465  .      2_655  N
  O2        Ba        O4                66.1(11)     -2_465  .     -1_655  N
  O2        Ba        Ba                 51.3(7)     -2_465  .     -1_555  N
  O2        Ba        Ba                 46.6(6)     -2_465  .     -2_565  N
  O2        Ba        Ba                113.4(8)     -2_465  .     -2_566  N
  P3        Ba        O4                130.4(8)      2_655  .      1_455  N
  P3        Ba        O4                 31.4(8)      2_655  .      2_655  N
  P3        Ba        O4               100.3(10)      2_655  .     -1_655  N
  P3        Ba        Ba                128.3(5)      2_655  .     -1_555  N
  P3        Ba        Ba                 63.1(5)      2_655  .     -2_565  N
  P3        Ba        Ba                 69.0(4)      2_655  .     -2_566  N
  O4        Ba        O4                115.5(7)      1_455  .      2_655  N
  O4        Ba        O4                93.7(12)      1_455  .     -1_655  N
  O4        Ba        Ba                 44.0(9)      1_455  .     -1_555  N
  O4        Ba        Ba                105.1(8)      1_455  .     -2_565  N
  O4        Ba        Ba                 95.9(9)      1_455  .     -2_566  N
  O4        Ba        O4               131.6(12)      2_655  .     -1_655  N
  O4        Ba        Ba                142.3(8)      2_655  .     -1_555  N
  O4        Ba        Ba                92.8(10)      2_655  .     -2_565  N
  O4        Ba        Ba                 38.0(8)      2_655  .     -2_566  N
  O4        Ba        Ba                 49.6(7)     -1_655  .     -1_555  N
  O4        Ba        Ba                 40.6(9)     -1_655  .     -2_565  N
  O4        Ba        Ba                168.8(9)     -1_655  .     -2_566  N
  Ba        Ba        Ba               70.71(18)     -1_555  .     -2_565  N
  Ba        Ba        Ba              139.61(20)     -1_555  .     -2_566  N
  Ba        Ba        Ba                130.4(4)     -2_565  .     -2_566  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       483
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'Bragg-Brentano Diffractometer'
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

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

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# 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   ?

# 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           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 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               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # 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.
; ?
;

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  O         12.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  P          4.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  C          4.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  Ba         4.0    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.526

_diffrn_radiation_wavelength      1.540500
_diffrn_radiation_type            CuK\a
      
_pd_proc_ls_prof_R_factor              0.1437
_pd_proc_ls_prof_wR_factor             0.2468
_pd_proc_ls_prof_wR_expected           0.1942
_refine_ls_R_Fsqd_factor               0.13952

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:   0.185059     2:  -0.225498     3:  -5.718430E-02 4:  -0.252420    
      5:  -0.314831     6:  -0.159711     7:   0.288208     8:  -0.432437    
      9:   3.667350E-02
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;

_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.620 Frac     0.913  h= 1.000  k= 0.000  l= 0.000
 AXIS  2 Ratio=     0.595 Frac     0.081  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     0.323 Frac     0.006  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.50309, Max=   3.86557
;

_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =    0.000 #2(GV)   =   37.663 #3(GW)   =  -33.529
 #4(GP)   =   53.712 #5(LX)   =    2.009 #6(LY)   =   23.015
 #7(S/L)  =   0.0223 #8(H/L)  =   0.0223
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(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
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2017-01-25T22:58:16
_pd_calc_method                        "Rietveld Refinement"
#==============================================================================
data_BaCH3PO3_H2O
_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-03-20T12:32
_audit_author_name                     "Svoboda Jan"
_audit_update_record
; 2017-03-20T12:32  Initial CIF as created by GSAS2CIF
;

# 5. OVERALL REFINEMENT & COMPUTING DETAILS

# The following items are used to identify the programs used.
_computing_structure_solution     'FOX'

#==============================================================================
# 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              298

_pd_char_colour                   white       # use ICDD colour descriptions
_refine_ls_shift/su_max                3.33
_refine_ls_shift/su_mean               0.55
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           62
_refine_ls_goodness_of_fit_all         3.78
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 8. Phase information from GSAS

_pd_phase_name                         'BaCH3PO3_H2O'
_cell_length_a                         20.5077(5)
_cell_length_b                         7.21752(21)
_cell_length_c                         7.49087(25)
_cell_angle_alpha                      90.0
_cell_angle_beta                       95.5216(30)
_cell_angle_gamma                      90.0
_cell_volume                           1103.61(5)
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y+1/2,-z+1/2 
      -1 -x,-y,-z 
      -2 +x,-y+1/2,+z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
O 
O1      0.9050(11)   1.069(4)     0.498(4)     1.0        Uiso   0.025         4
O 
O2      0.9371(13)   1.044(4)     0.210(4)     1.0        Uiso   0.025         4
P 
P3      0.9093(6)    0.9196(20)   0.3294(20)   1.0        Uiso   0.025         4
O 
O4      0.9717(12)   0.7630(35)   0.381(5)     1.0        Uiso   0.025         4
C 
C5      0.8279(17)   0.837(8)     0.256(6)     1.0        Uiso   0.025         4
Ba
Ba1     0.93916(17)  1.1048(5)    0.8468(5)    1.0        Uiso   0.025         4
O 
OW1     0.8019(12)   1.210(4)     0.926(4)     1.0        Uiso   0.025         4
Ba
Ba2     0.44277(18)  0.6369(6)    0.3152(5)    1.0        Uiso   0.025         4
O 
O11     0.3920(12)   0.567(4)    -0.017(4)     1.0        Uiso   0.025         4
O 
O12     0.4291(13)   0.5199(34)   0.672(4)     1.0        Uiso   0.025         4
P 
P13     0.4074(6)    0.4157(21)   0.8210(20)   1.0        Uiso   0.025         4
O 
O14     0.4608(13)   0.2408(35)   0.895(4)     1.0        Uiso   0.025         4
C 
C15     0.3305(17)   0.299(6)     0.761(7)     1.0        Uiso   0.025         4
O 
OW2     0.2995(12)   0.706(4)     0.368(4)     1.0        Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C Ba O4 P"
_chemical_formula_weight               244.31
_cell_formula_units_Z                  8

# 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
  O1        P3               1.673(32)  .      1_555  N
  O1        Ba1              2.649(28)  .      1_555  N
  O1        Ba1              2.732(29)  .     -2_574  N
  O2        P3               1.427(32)  .      1_555  N
  O2        Ba1              2.757(29)  .      1_554  N
  O2        Ba1              2.825(28)  .     -1_776  N
  O2        Ba1              2.732(27)  .     -2_574  N
  P3        O1               1.673(32)  .      1_555  N
  P3        O2               1.427(32)  .      1_555  N
  P3        O4               1.723(28)  .      1_555  N
  P3        C5                 1.81(4)  .      1_555  N
  P3        Ba1              3.496(13)  .     -1_776  N
  P3        Ba1              3.834(15)  .     -2_564  N
  P3        Ba1              3.487(15)  .     -2_574  N
  O4        P3               1.723(28)  .      1_555  N
  O4        Ba1              2.844(30)  .      2_746  N
  O4        Ba1              2.786(32)  .     -1_776  N
  O4        Ba1              2.743(26)  .     -2_564  N
  C5        P3                 1.81(4)  .      1_555  N
  Ba1       O1               2.649(28)  .      1_555  N
  Ba1       O1               2.732(29)  .     -2_575  N
  Ba1       O2               2.757(29)  .      1_556  N
  Ba1       O2               2.825(28)  .     -1_776  N
  Ba1       O2               2.732(27)  .     -2_575  N
  Ba1       P3               3.496(13)  .     -1_776  N
  Ba1       P3               3.834(15)  .     -2_565  N
  Ba1       P3               3.487(15)  .     -2_575  N
  Ba1       O4               2.844(30)  .      2_756  N
  Ba1       O4               2.786(32)  .     -1_776  N
  Ba1       O4               2.743(26)  .     -2_565  N
  Ba1       Ba1               4.695(5)  .      2_746  N
  Ba1       Ba1               4.695(5)  .      2_756  N
  Ba1       Ba1               3.561(7)  .     -1_777  N
  Ba1       Ba1               4.292(4)  .     -2_574  N
  Ba1       Ba1               4.292(4)  .     -2_575  N
  Ba1       OW1              3.028(26)  .      1_555  N
  OW1       Ba1              3.028(26)  .      1_555  N
  Ba2       Ba2               4.464(4)  .      2_645  N
  Ba2       Ba2               4.464(4)  .      2_655  N
  Ba2       Ba2               3.978(7)  .     -1_666  N
  Ba2       Ba2             4.0858(32)  .     -2_564  N
  Ba2       Ba2             4.0858(32)  .     -2_565  N
  Ba2       O11              2.653(29)  .      1_555  N
  Ba2       O11              2.734(28)  .     -2_565  N
  Ba2       O12              2.840(30)  .      1_555  N
  Ba2       O12              2.854(27)  .     -1_666  N
  Ba2       O12              2.704(26)  .     -2_564  N
  Ba2       P13              3.351(13)  .     -1_666  N
  Ba2       P13              3.311(16)  .     -2_564  N
  Ba2       O14              2.891(28)  .      2_656  N
  Ba2       O14              2.787(30)  .     -1_666  N
  Ba2       O14              2.808(26)  .     -2_554  N
  Ba2       OW2              3.043(27)  .      1_555  N
  O11       Ba2              2.653(29)  .      1_555  N
  O11       Ba2              2.734(28)  .     -2_564  N
  O11       P13              1.684(33)  .      1_554  N
  O12       Ba2              2.840(30)  .      1_555  N
  O12       Ba2              2.854(27)  .     -1_666  N
  O12       Ba2              2.704(26)  .     -2_565  N
  O12       P13              1.453(32)  .      1_555  N
  P13       Ba2              3.351(13)  .     -1_666  N
  P13       Ba2              3.311(16)  .     -2_565  N
  P13       O11              1.684(33)  .      1_556  N
  P13       O12              1.453(32)  .      1_555  N
  P13       O14              1.727(29)  .      1_555  N
  P13       C15                1.81(4)  .      1_555  N
  O14       Ba2              2.891(28)  .      2_646  N
  O14       Ba2              2.787(30)  .     -1_666  N
  O14       Ba2              2.808(26)  .     -2_555  N
  O14       P13              1.727(29)  .      1_555  N
  C15       P13                1.81(4)  .      1_555  N
  OW2       Ba2              3.043(27)  .      1_555  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
  P3        O1        Ba1              141.2(15)      1_555  .      1_555  N
  P3        O1        Ba1              102.0(14)      1_555  .     -2_585  N
  Ba1       O1        Ba1               105.8(9)      1_555  .     -2_585  N
  P3        O2        Ba1              139.9(17)      1_555  .      1_554  N
  P3        O2        Ba1              105.8(14)      1_555  .     -1_776  N
  P3        O2        Ba1              109.9(16)      1_555  .     -2_585  N
  Ba1       O2        Ba1                79.3(8)      1_554  .     -1_776  N
  Ba1       O2        Ba1               102.9(9)      1_554  .     -2_585  N
  Ba1       O2        Ba1               115.3(9)     -1_776  .     -2_585  N
  O1        P3        O2                97.0(17)      1_555  .      1_555  N
  O1        P3        O4               110.3(16)      1_555  .      1_555  N
  O1        P3        C5               109.2(19)      1_555  .      1_555  N
  O1        P3        Ba1              115.6(10)      1_555  .     -1_776  N
  O1        P3        Ba1               50.0(11)      1_555  .     -2_585  N
  O2        P3        O4               102.8(17)      1_555  .      1_555  N
  O2        P3        C5               115.4(20)      1_555  .      1_555  N
  O2        P3        Ba1               51.0(12)      1_555  .     -1_776  N
  O2        P3        Ba1               47.5(12)      1_555  .     -2_585  N
  O4        P3        C5               119.7(21)      1_555  .      1_555  N
  O4        P3        Ba1               51.9(11)      1_555  .     -1_776  N
  O4        P3        Ba1              120.9(10)      1_555  .     -2_585  N
  C5        P3        Ba1              134.2(16)      1_555  .     -1_776  N
  C5        P3        Ba1              119.3(18)      1_555  .     -2_585  N
  Ba1       P3        Ba1              84.51(30)     -1_776  .     -2_585  N
  P3        O4        Ba1              146.8(18)      1_555  .      2_746  N
  P3        O4        Ba1               98.9(14)      1_555  .     -1_776  N
  P3        O4        Ba1              116.4(13)      1_555  .     -2_575  N
  Ba1       O4        Ba1                99.3(8)      2_746  .     -1_776  N
  Ba1       O4        Ba1                79.2(7)      2_746  .     -2_575  N
  Ba1       O4        Ba1              116.2(11)     -1_776  .     -2_575  N
  O1        Ba1       O1                116.0(7)      1_555  .     -2_575  N
  O1        Ba1       O2                158.2(8)      1_555  .      1_556  N
  O1        Ba1       O2                 88.4(8)      1_555  .     -1_776  N
  O1        Ba1       O2                 74.1(9)      1_555  .     -2_586  N
  O1        Ba1       P3                 77.5(6)      1_555  .     -1_776  N
  O1        Ba1       P3                 91.7(7)      1_555  .     -2_586  N
  O1        Ba1       O4                146.7(9)      1_555  .      2_756  N
  O1        Ba1       O4                 63.7(8)      1_555  .     -1_776  N
  O1        Ba1       O4                92.2(10)      1_555  .     -2_576  N
  O1        Ba1       Ba1               134.2(6)      1_555  .     -1_777  N
  O1        Ba1       Ba1                37.8(6)      1_555  .     -2_585  N
  O1        Ba1       Ba1               152.2(6)      1_555  .     -2_586  N
  O1        Ba1       OW1                93.1(8)      1_555  .      1_555  N
  O1        Ba1       O2                 72.4(8)     -2_586  .      1_556  N
  O1        Ba1       O2                131.3(8)     -2_586  .     -1_776  N
  O1        Ba1       O2                 50.4(9)     -2_586  .     -2_586  N
  O1        Ba1       P3                118.2(6)     -2_586  .     -1_776  N
  O1        Ba1       P3                 28.0(7)     -2_586  .     -2_586  N
  O1        Ba1       O4                 61.9(7)     -2_586  .      2_756  N
  O1        Ba1       O4                 99.7(8)     -2_586  .     -1_776  N
  O1        Ba1       O4               149.8(10)     -2_586  .     -2_576  N
  O1        Ba1       Ba1               106.8(6)     -2_586  .     -1_777  N
  O1        Ba1       Ba1                87.9(6)     -2_586  .     -2_585  N
  O1        Ba1       Ba1                36.4(6)     -2_586  .     -2_586  N
  O1        Ba1       OW1                54.7(7)     -2_586  .      1_555  N
  O2        Ba1       O2                100.7(8)      1_556  .     -1_776  N
  O2        Ba1       O2                121.1(8)      1_556  .     -2_586  N
  O2        Ba1       P3                117.6(6)      1_556  .     -1_776  N
  O2        Ba1       P3                100.0(6)      1_556  .     -2_586  N
  O2        Ba1       O4                 55.0(9)      1_556  .      2_756  N
  O2        Ba1       O4                137.0(9)      1_556  .     -1_776  N
  O2        Ba1       O4                 77.4(9)      1_556  .     -2_576  N
  O2        Ba1       Ba1                51.2(6)      1_556  .     -1_777  N
  O2        Ba1       Ba1               159.9(6)      1_556  .     -2_585  N
  O2        Ba1       Ba1                38.4(6)      1_556  .     -2_586  N
  O2        Ba1       OW1                75.2(8)      1_556  .      1_555  N
  O2        Ba1       O2                106.2(6)     -1_776  .     -2_586  N
  O2        Ba1       P3                 23.1(6)     -1_776  .     -1_776  N
  O2        Ba1       P3                121.8(6)     -1_776  .     -2_586  N
  O2        Ba1       O4                 74.7(8)     -1_776  .      2_756  N
  O2        Ba1       O4                 52.2(8)     -1_776  .     -1_776  N
  O2        Ba1       O4                 55.4(8)     -1_776  .     -2_576  N
  O2        Ba1       Ba1                49.5(6)     -1_776  .     -1_777  N
  O2        Ba1       Ba1                88.9(6)     -1_776  .     -2_585  N
  O2        Ba1       Ba1               113.1(6)     -1_776  .     -2_586  N
  O2        Ba1       OW1               171.8(8)     -1_776  .      1_555  N
  O2        Ba1       P3                 83.5(7)     -2_586  .     -1_776  N
  O2        Ba1       P3                 22.6(7)     -2_586  .     -2_586  N
  O2        Ba1       O4                 83.3(8)     -2_586  .      2_756  N
  O2        Ba1       O4                 55.9(8)     -2_586  .     -1_776  N
  O2        Ba1       O4                158.0(9)     -2_586  .     -2_576  N
  O2        Ba1       Ba1               128.4(6)     -2_586  .     -1_777  N
  O2        Ba1       Ba1                38.8(6)     -2_586  .     -2_585  N
  O2        Ba1       Ba1                82.8(6)     -2_586  .     -2_586  N
  O2        Ba1       OW1                81.9(8)     -2_586  .      1_555  N
  P3        Ba1       P3              101.24(34)     -1_776  .     -2_586  N
  P3        Ba1       O4                 76.0(7)     -1_776  .      2_756  N
  P3        Ba1       O4                 29.1(6)     -1_776  .     -1_776  N
  P3        Ba1       O4                 76.7(7)     -1_776  .     -2_576  N
  P3        Ba1       Ba1              68.21(26)     -1_776  .     -1_777  N
  P3        Ba1       Ba1              67.70(24)     -1_776  .     -2_585  N
  P3        Ba1       Ba1             115.38(24)     -1_776  .     -2_586  N
  P3        Ba1       OW1               164.4(6)     -1_776  .      1_555  N
  P3        Ba1       O4                 74.3(6)     -2_586  .      2_756  N
  P3        Ba1       O4                 76.3(6)     -2_586  .     -1_776  N
  P3        Ba1       O4                175.1(6)     -2_586  .     -2_576  N
  P3        Ba1       Ba1             123.50(27)     -2_586  .     -1_777  N
  P3        Ba1       Ba1              60.10(27)     -2_586  .     -2_585  N
  P3        Ba1       Ba1              62.43(27)     -2_586  .     -2_586  N
  P3        Ba1       OW1                66.3(6)     -2_586  .      1_555  N
  O4        Ba1       O4                 83.5(6)      2_756  .     -1_776  N
  O4        Ba1       O4                100.8(7)      2_756  .     -2_576  N
  O4        Ba1       Ba1                49.2(5)      2_756  .     -1_777  N
  O4        Ba1       Ba1               112.1(6)      2_756  .     -2_585  N
  O4        Ba1       Ba1                39.8(6)      2_756  .     -2_586  N
  O4        Ba1       OW1               107.8(8)      2_756  .      1_555  N
  O4        Ba1       O4                102.7(6)     -1_776  .     -2_576  N
  O4        Ba1       Ba1                94.6(6)     -1_776  .     -1_777  N
  O4        Ba1       Ba1                40.8(6)     -1_776  .     -2_585  N
  O4        Ba1       Ba1               115.0(6)     -1_776  .     -2_586  N
  O4        Ba1       OW1               135.3(8)     -1_776  .      1_555  N
  O4        Ba1       Ba1                51.7(6)     -2_576  .     -1_777  N
  O4        Ba1       Ba1               122.3(8)     -2_576  .     -2_585  N
  O4        Ba1       Ba1               114.3(7)     -2_576  .     -2_586  N
  O4        Ba1       OW1               116.5(8)     -2_576  .      1_555  N
  Ba1       Ba1       Ba1             135.33(12)     -1_777  .     -2_585  N
  Ba1       Ba1       Ba1              72.77(10)     -1_777  .     -2_586  N
  Ba1       Ba1       OW1               126.0(6)     -1_777  .      1_555  N
  Ba1       Ba1       Ba1             121.54(18)     -2_585  .     -2_586  N
  Ba1       Ba1       OW1                97.2(6)     -2_585  .      1_555  N
  Ba1       Ba1       OW1                68.2(6)     -2_586  .      1_555  N
  Ba2       Ba2       Ba2             107.87(16)      2_645  .      2_655  N
  Ba2       Ba2       Ba2              57.54(10)      2_645  .     -1_666  N
  Ba2       Ba2       Ba2              94.35(13)      2_645  .     -2_575  N
  Ba2       Ba2       Ba2             124.75(12)      2_645  .     -2_576  N
  Ba2       Ba2       O11                78.9(6)      2_645  .      1_555  N
  Ba2       Ba2       O11               164.5(6)      2_645  .     -2_576  N
  Ba2       Ba2       O12                93.8(5)      2_645  .      1_555  N
  Ba2       Ba2       O12                35.4(5)      2_645  .     -1_666  N
  Ba2       Ba2       O12               133.6(6)      2_645  .     -2_575  N
  Ba2       Ba2       P13              47.54(28)      2_645  .     -1_666  N
  Ba2       Ba2       P13             155.75(27)      2_645  .     -2_575  N
  Ba2       Ba2       O14                92.2(5)      2_645  .      2_656  N
  Ba2       Ba2       O14                73.5(5)      2_645  .     -1_666  N
  Ba2       Ba2       O14                36.9(6)      2_645  .     -2_565  N
  Ba2       Ba2       OW2               134.0(6)      2_645  .      1_555  N
  Ba2       Ba2       Ba2             105.45(17)      2_655  .     -1_666  N
  Ba2       Ba2       Ba2              55.25(12)      2_655  .     -2_575  N
  Ba2       Ba2       Ba2              85.65(13)      2_655  .     -2_576  N
  Ba2       Ba2       O11                96.6(6)      2_655  .      1_555  N
  Ba2       Ba2       O11                72.6(6)      2_655  .     -2_576  N
  Ba2       Ba2       O12               123.2(5)      2_655  .      1_555  N
  Ba2       Ba2       O12                80.0(5)      2_655  .     -1_666  N
  Ba2       Ba2       O12                37.7(6)      2_655  .     -2_575  N
  Ba2       Ba2       P13              60.54(28)      2_655  .     -1_666  N
  Ba2       Ba2       P13              48.31(22)      2_655  .     -2_575  N
  Ba2       Ba2       O14                67.6(6)      2_655  .      2_656  N
  Ba2       Ba2       O14                37.2(6)      2_655  .     -1_666  N
  Ba2       Ba2       O14               140.4(6)      2_655  .     -2_565  N
  Ba2       Ba2       OW2               115.5(6)      2_655  .      1_555  N
  Ba2       Ba2       Ba2             141.65(12)     -1_666  .     -2_575  N
  Ba2       Ba2       Ba2               67.21(9)     -1_666  .     -2_576  N
  Ba2       Ba2       O11               135.3(6)     -1_666  .      1_555  N
  Ba2       Ba2       O11               107.1(6)     -1_666  .     -2_576  N
  Ba2       Ba2       O12                45.8(5)     -1_666  .      1_555  N
  Ba2       Ba2       O12                45.5(6)     -1_666  .     -1_666  N
  Ba2       Ba2       O12               139.8(6)     -1_666  .     -2_575  N
  Ba2       Ba2       P13              70.04(27)     -1_666  .     -1_666  N
  Ba2       Ba2       P13             126.21(28)     -1_666  .     -2_575  N
  Ba2       Ba2       O14                44.9(5)     -1_666  .      2_656  N
  Ba2       Ba2       O14                98.5(6)     -1_666  .     -1_666  N
  Ba2       Ba2       O14                46.6(6)     -1_666  .     -2_565  N
  Ba2       Ba2       OW2               120.2(6)     -1_666  .      1_555  N
  Ba2       Ba2       Ba2             132.90(21)     -2_575  .     -2_576  N
  Ba2       Ba2       O11                41.4(6)     -2_575  .      1_555  N
  Ba2       Ba2       O11                98.2(6)     -2_575  .     -2_576  N
  Ba2       Ba2       O12               171.7(5)     -2_575  .      1_555  N
  Ba2       Ba2       O12                96.2(6)     -2_575  .     -1_666  N
  Ba2       Ba2       O12                43.8(6)     -2_575  .     -2_575  N
  Ba2       Ba2       P13              71.65(25)     -2_575  .     -1_666  N
  Ba2       Ba2       P13              69.00(29)     -2_575  .     -2_575  N
  Ba2       Ba2       O14               121.6(6)     -2_575  .      2_656  N
  Ba2       Ba2       O14                45.0(6)     -2_575  .     -1_666  N
  Ba2       Ba2       O14               124.9(7)     -2_575  .     -2_565  N
  Ba2       Ba2       OW2                98.0(6)     -2_575  .      1_555  N
  Ba2       Ba2       O11               154.4(6)     -2_576  .      1_555  N
  Ba2       Ba2       O11                39.9(6)     -2_576  .     -2_576  N
  Ba2       Ba2       O12                41.3(5)     -2_576  .      1_555  N
  Ba2       Ba2       O12               102.0(6)     -2_576  .     -1_666  N
  Ba2       Ba2       O12                89.4(6)     -2_576  .     -2_575  N
  Ba2       Ba2       P13             113.91(25)     -2_576  .     -1_666  N
  Ba2       Ba2       P13              65.10(28)     -2_576  .     -2_575  N
  Ba2       Ba2       O14                43.0(6)     -2_576  .      2_656  N
  Ba2       Ba2       O14               117.0(6)     -2_576  .     -1_666  N
  Ba2       Ba2       O14               101.8(7)     -2_576  .     -2_565  N
  Ba2       Ba2       OW2                74.4(6)     -2_576  .      1_555  N
  O11       Ba2       O11               116.5(8)      1_555  .     -2_576  N
  O11       Ba2       O12               139.5(8)      1_555  .      1_555  N
  O11       Ba2       O12               103.5(8)      1_555  .     -1_666  N
  O11       Ba2       O12                77.6(8)      1_555  .     -2_575  N
  O11       Ba2       P13                88.9(6)      1_555  .     -1_666  N
  O11       Ba2       P13                97.5(6)      1_555  .     -2_575  N
  O11       Ba2       O14               158.8(8)      1_555  .      2_656  N
  O11       Ba2       O14                76.4(8)      1_555  .     -1_666  N
  O11       Ba2       O14                92.7(9)      1_555  .     -2_565  N
  O11       Ba2       OW2                81.7(8)      1_555  .      1_555  N
  O11       Ba2       O12                74.0(8)     -2_576  .      1_555  N
  O11       Ba2       O12               133.2(7)     -2_576  .     -1_666  N
  O11       Ba2       O12                55.8(9)     -2_576  .     -2_575  N
  O11       Ba2       P13               129.0(6)     -2_576  .     -1_666  N
  O11       Ba2       P13                30.5(7)     -2_576  .     -2_575  N
  O11       Ba2       O14                73.5(8)     -2_576  .      2_656  N
  O11       Ba2       O14               109.5(8)     -2_576  .     -1_666  N
  O11       Ba2       O14               135.2(9)     -2_576  .     -2_565  N
  O11       Ba2       OW2                53.0(8)     -2_576  .      1_555  N
  O12       Ba2       O12                91.4(8)      1_555  .     -1_666  N
  O12       Ba2       O12               129.1(9)      1_555  .     -2_575  N
  O12       Ba2       P13               115.4(6)      1_555  .     -1_666  N
  O12       Ba2       P13               103.7(6)      1_555  .     -2_575  N
  O12       Ba2       O14                59.6(8)      1_555  .      2_656  N
  O12       Ba2       O14               139.9(8)      1_555  .     -1_666  N
  O12       Ba2       O14                62.2(8)      1_555  .     -2_565  N
  O12       Ba2       OW2                75.1(8)      1_555  .      1_555  N
  O12       Ba2       O12               115.9(6)     -1_666  .     -2_575  N
  O12       Ba2       P13                25.5(6)     -1_666  .     -1_666  N
  O12       Ba2       P13               126.0(6)     -1_666  .     -2_575  N
  O12       Ba2       O14                61.1(8)     -1_666  .      2_656  N
  O12       Ba2       O14                56.2(8)     -1_666  .     -1_666  N
  O12       Ba2       O14                60.4(8)     -1_666  .     -2_565  N
  O12       Ba2       OW2               163.3(8)     -1_666  .      1_555  N
  O12       Ba2       P13                92.6(7)     -2_575  .     -1_666  N
  O12       Ba2       P13                25.5(7)     -2_575  .     -2_575  N
  O12       Ba2       O14                95.6(8)     -2_575  .      2_656  N
  O12       Ba2       O14                62.4(8)     -2_575  .     -1_666  N
  O12       Ba2       O14               168.7(9)     -2_575  .     -2_565  N
  O12       Ba2       OW2                80.6(8)     -2_575  .      1_555  N
  P13       Ba2       P13               108.8(4)     -1_666  .     -2_575  N
  P13       Ba2       O14                71.2(6)     -1_666  .      2_656  N
  P13       Ba2       O14                31.0(6)     -1_666  .     -1_666  N
  P13       Ba2       O14                81.3(6)     -1_666  .     -2_565  N
  P13       Ba2       OW2               169.4(7)     -1_666  .      1_555  N
  P13       Ba2       O14                82.7(6)     -2_575  .      2_656  N
  P13       Ba2       O14                82.3(6)     -2_575  .     -1_666  N
  P13       Ba2       O14               165.6(7)     -2_575  .     -2_565  N
  P13       Ba2       OW2                67.9(6)     -2_575  .      1_555  N
  O14       Ba2       O14                82.6(7)      2_656  .     -1_666  N
  O14       Ba2       O14                91.5(7)      2_656  .     -2_565  N
  O14       Ba2       OW2               117.4(8)      2_656  .      1_555  N
  O14       Ba2       O14               110.0(7)     -1_666  .     -2_565  N
  O14       Ba2       OW2               140.2(8)     -1_666  .      1_555  N
  O14       Ba2       OW2               103.9(8)     -2_565  .      1_555  N
  Ba2       O11       Ba2                98.6(8)      1_555  .     -2_575  N
  Ba2       O11       P13              135.6(14)      1_555  .      1_554  N
  Ba2       O11       P13               94.0(13)     -2_575  .      1_554  N
  Ba2       O12       Ba2                88.6(8)      1_555  .     -1_666  N
  Ba2       O12       Ba2                94.9(8)      1_555  .     -2_576  N
  Ba2       O12       P13              160.6(16)      1_555  .      1_555  N
  Ba2       O12       Ba2               106.8(9)     -1_666  .     -2_576  N
  Ba2       O12       P13               96.7(13)     -1_666  .      1_555  N
  Ba2       O12       P13              101.3(15)     -2_576  .      1_555  N
  Ba2       P13       Ba2              84.15(32)     -1_666  .     -2_576  N
  Ba2       P13       O11              122.3(10)     -1_666  .      1_556  N
  Ba2       P13       O12               57.8(11)     -1_666  .      1_555  N
  Ba2       P13       O14               56.2(11)     -1_666  .      1_555  N
  Ba2       P13       C15              132.5(16)     -1_666  .      1_555  N
  Ba2       P13       O11               55.5(11)     -2_576  .      1_556  N
  Ba2       P13       O12               53.2(11)     -2_576  .      1_555  N
  Ba2       P13       O14              125.7(10)     -2_576  .      1_555  N
  Ba2       P13       C15              129.7(15)     -2_576  .      1_555  N
  O11       P13       O12              108.1(17)      1_556  .      1_555  N
  O11       P13       O14              113.6(16)      1_556  .      1_555  N
  O11       P13       C15              105.2(18)      1_556  .      1_555  N
  O12       P13       O14              113.2(17)      1_555  .      1_555  N
  O12       P13       C15              112.0(21)      1_555  .      1_555  N
  O14       P13       C15              104.5(18)      1_555  .      1_555  N
  Ba2       O14       Ba2                92.0(8)      2_646  .     -1_666  N
  Ba2       O14       Ba2                88.5(7)      2_646  .     -2_566  N
  Ba2       O14       P13              142.9(15)      2_646  .      1_555  N
  Ba2       O14       Ba2              105.9(10)     -1_666  .     -2_566  N
  Ba2       O14       P13               92.8(13)     -1_666  .      1_555  N
  Ba2       O14       P13              125.1(14)     -2_566  .      1_555  N

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

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       298
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   'Bragg-Brentano Diffractometer'
_diffrn_detector                  ?
_diffrn_detector_type             'LynxEye detector'
_pd_meas_scan_method              ?       # 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        ?
_computing_data_reduction         ?

# 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   ?

# 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           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 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               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # 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.
; ?
;

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  O         32.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  P          8.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  C          8.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  Ba         8.0    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
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.99

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000   CuK\a~1~  1
                      1.544300      0.500   CuK\a~2~  2
_pd_proc_ls_prof_R_factor              0.0630
_pd_proc_ls_prof_wR_factor             0.0947
_pd_proc_ls_prof_wR_expected           0.0251
_refine_ls_R_Fsqd_factor               0.10894

_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    1203.50     2:   -891.530     3:    362.558     4:   -90.9156    
      5:    60.9126     6:   -54.8280     7:    95.7308     8:   -109.719    
      9:    49.1343    10:    29.1522    11:   -49.2933    12:    22.9091    
     13:    7.99073    14:   -9.60510    15:    9.99468    16:    8.80582    
     17:   -16.6381    18:    32.5758    19:   -23.4644    20:    13.7216    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;

_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.434 Frac     0.012  h= 1.000  k= 0.000  l= 0.000
 AXIS  2 Ratio=     1.042 Frac     0.524  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     1.061 Frac     0.465  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.94893, Max=   1.20402
;

_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =   27.579 #2(GV)   =  -80.141 #3(GW)   =   13.115
 #4(GP)   =    8.977 #5(LX)   =    0.000 #6(LY)   =   37.891
 #7(S/L)  =   0.0228 #8(H/L)  =   0.0228
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.000 #15(L22) =    0.000 #16(L33) =    0.000
 #17(L12) =    0.000 #18(L13) =    0.000 #19(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
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2017-03-20T12:32:59
_pd_calc_method                        "Rietveld Refinement"

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
