#=============================================================================
 data_K3Gd5(PO4)6_XXX_K_19_06_16
#============================================================================= 
  
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name            'Dr. S. N. Achary'
_publ_contact_author_address 
           
; Chemistry Division
Bhabha Atomic Research Centre
Mumbai 400 085, India
;
_publ_contact_author_email           sachary@barc.gov.in
_publ_contact_author_fax             0091-22-25505151
_publ_contact_author_phone           0091-22-25592328
_publ_contact_letter
; ?
;

loop_
_publ_author_name
_publ_author_address

'Bevara, Samatha'
;Chemistry Division
Bhabha Atomic Research Centre
Mumbai
400085
India

;
'Achary, S. N.'
;Chemistry Division
Bhabha Atomic Research Centre
Mumbai
400085
India


;
'Tyagi, A. K.'
;Chemistry  Division 
Bhabha Atomic Research Centre
Mumbai
400 085
India
;

 
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   
 
 
#=============================================================================
 
# Definition of non standard CIF items (Reliability indices used in FULLPROF) 
 
loop_ 
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no

#=============================================================================
 data_K3Gd5(PO4)6_20K
#============================================================================= 

# 2. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
# 1. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'      
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4267(4)
_cell_length_b                       6.92427(16)
_cell_length_c                       18.0410(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.3883(16)
_cell_angle_gamma                    90.00000
_cell_volume                         1982.70(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        20
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   'white'       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          20
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.5005
_pd_proc_ls_prof_wR_factor               4.8638
_pd_proc_ls_prof_wR_expected             2.2472
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.7261
_pd_proc_ls_prof_cwR_factor               6.3319
_pd_proc_ls_prof_cwR_expected             2.9256
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.6844
_pd_proc_ls_prof_echi2                4.6844
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.6396
_refine_ls_number_reflns                  2822
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0403
_pd_proc_2theta_range_max               52.9629
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3656(4)   0.25000     0.00276(16) 1.00000    Uiso Gd+3
 Gd2   0.14206(12) -0.4151(2)   0.48074(11) 0.00276(16) 1.00000    Uiso Gd+3
 Gd3   0.21910(11) 0.1247(3)   0.29200(11) 0.00276(16) 1.00000    Uiso Gd+3
 K1   0.0761(2)   0.9044(5)   0.0763(2)   0.00027     1.00000    Uiso K+1 
 K2   0.00000     0.8249(7)   0.25000     0.00027     1.00000    Uiso K+1 
 P1   0.1354(2)   0.0888(6)   0.4138(2)   0.0007(9)   1.00000    Uiso P   
 P2   0.2094(2)   0.6252(6)   0.3415(2)   0.0007(9)   1.00000    Uiso P   
 P3  -0.0726(3)   0.4031(6)   0.3816(2)   0.0007(9)   1.00000    Uiso P   
 O1   0.2027(4)   0.7801(6)   0.2761(3)   0.0156(15)  1.00000    Uiso O-2 
 O2  -0.0962(3)   0.2465(7)   0.3129(3)   0.0156(15)  1.00000    Uiso O-2 
 O3   0.2325(3)   0.069(2)    0.4256(4)   0.0156(15)  1.00000    Uiso O-2 
 O4   0.1216(7)   0.2361(7)   0.4687(6)   0.0156(15)  1.00000    Uiso O-2 
 O5   0.2476(3)   0.6712(11)  0.4339(3)   0.0156(15)  1.00000    Uiso O-2 
 O6  -0.1443(3)   0.5312(9)   0.3861(3)   0.0156(15)  1.00000    Uiso O-2 
 O7   0.0014(3)   0.5240(8)   0.3794(3)   0.0156(15)  1.00000    Uiso O-2 
 O8   0.0991(4)  -0.1020(6)   0.4332(3)   0.0156(15)  1.00000    Uiso O-2 
 O9  -0.0421(4)   0.3170(9)   0.4683(3)   0.0156(15)  1.00000    Uiso O-2 
 O10   0.2726(3)   0.4664(6)   0.3440(3)   0.0156(15)  1.00000    Uiso O-2 
 O11   0.1173(3)   0.5469(10)  0.3286(3)   0.0156(15)  1.00000    Uiso O-2 
 O12   0.0862(3)   0.1313(8)   0.3231(3)   0.0156(15)  1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

##############################################################################
 
#=============================================================================
data_K3Gd5(PO4)6_40K
#=============================================================================
 
 
# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;

#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'   
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4297(3)
_cell_length_b                       6.92526(16)
_cell_length_c                       18.0459(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.3909(15)
_cell_angle_gamma                    90.00000
_cell_volume                         1983.82(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        40
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'      # use ICDD colour descriptions
 

 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          40
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.4171
_pd_proc_ls_prof_wR_factor               4.7367
_pd_proc_ls_prof_wR_expected             2.2269
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.5959
_pd_proc_ls_prof_cwR_factor               6.1476
_pd_proc_ls_prof_cwR_expected             2.8902
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.5244
_pd_proc_ls_prof_echi2                4.5244
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.7175
_refine_ls_number_reflns                  2822
_refine_ls_number_parameters                73
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0403
_pd_proc_2theta_range_max               52.9629
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3656(4)   0.25000     0.00332(17) 1.00000    Uiso Gd+3
 Gd2   0.14205(12) -0.4152(2)   0.48053(11) 0.00332(17) 1.00000    Uiso Gd+3
 Gd3   0.21909(11) 0.1245(3)   0.29196(11) 0.00332(17) 1.00000    Uiso Gd+3
 K1   0.0759(2)   0.9039(5)   0.0761(2)   0.0019(19)  1.00000    Uiso K+1 
 K2   0.00000     0.8247(7)   0.25000     0.0019(19)  1.00000    Uiso K+1 
 P1   0.1358(2)   0.0895(6)   0.4140(2)   0.0014(9)   1.00000    Uiso P   
 P2   0.2095(2)   0.6258(6)   0.3419(2)   0.0014(9)   1.00000    Uiso P   
 P3  -0.0728(3)   0.4032(6)   0.3815(2)   0.0014(9)   1.00000    Uiso P   
 O1   0.2025(4)   0.7798(6)   0.2760(3)   0.0197(15)  1.00000    Uiso O-2 
 O2  -0.0961(3)   0.2463(7)   0.3129(3)   0.0197(15)  1.00000    Uiso O-2 
 O3   0.2329(3)   0.070(2)    0.4258(4)   0.0197(15)  1.00000    Uiso O-2 
 O4   0.1215(7)   0.2364(7)   0.4686(6)   0.0197(15)  1.00000    Uiso O-2 
 O5   0.2482(3)   0.6701(11)  0.4344(3)   0.0197(15)  1.00000    Uiso O-2 
 O6  -0.1445(3)   0.5311(9)   0.3863(3)   0.0197(15)  1.00000    Uiso O-2 
 O7   0.0016(3)   0.5232(8)   0.3795(3)   0.0197(15)  1.00000    Uiso O-2 
 O8   0.0993(4)  -0.1018(6)   0.4332(3)   0.0197(15)  1.00000    Uiso O-2 
 O9  -0.0426(4)   0.3165(9)   0.4681(3)   0.0197(15)  1.00000    Uiso O-2 
 O10   0.2724(3)   0.4663(6)   0.3439(3)   0.0197(15)  1.00000    Uiso O-2 
 O11   0.1175(3)   0.5462(10)  0.3287(3)   0.0197(15)  1.00000    Uiso O-2 
 O12   0.0862(3)   0.1314(8)   0.3232(3)   0.0197(15)  1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
data_K3Gd5(PO4)6_60K_02
#=============================================================================
 
# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================


# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'   
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4339(6)
_cell_length_b                       6.9255(3)
_cell_length_c                       18.0509(6)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.391(3)
_cell_angle_gamma                    90.00000
_cell_volume                         1984.91(12)
_cell_formula_units_Z                4
_cell_measurement_temperature        60
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          60
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.3823
_pd_proc_ls_prof_wR_factor               5.5931
_pd_proc_ls_prof_wR_expected             3.1346
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                6.8200
_pd_proc_ls_prof_cwR_factor              10.0523
_pd_proc_ls_prof_cwR_expected             5.6337
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.1838
_pd_proc_ls_prof_echi2                3.1874
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 4.6230
_refine_ls_number_reflns                  2814
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.1764
_pd_proc_2theta_range_max               53.0279
_pd_proc_2theta_range_inc              0.021705
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3718(5)   0.25000     0.0024(3)   1.00000    Uiso Gd+3
 Gd2   0.13949(15) -0.4159(3)   0.48141(14) 0.0024(3)   1.00000    Uiso Gd+3
 Gd3   0.21783(15) 0.1266(4)   0.29241(14) 0.0024(3)   1.00000    Uiso Gd+3
 K1   0.0769(2)   0.9129(5)   0.0760(3)   0.00232     1.00000    Uiso K+1 
 K2   0.00000     0.8297(7)   0.25000     0.00232     1.00000    Uiso K+1 
 P1   0.1342(3)   0.0870(6)   0.4142(3)   0.0023(15)  1.00000    Uiso P   
 P2   0.2099(3)   0.6320(7)   0.3437(2)   0.0023(15)  1.00000    Uiso P   
 P3  -0.0719(3)   0.4036(6)   0.3848(3)   0.0023(15)  1.00000    Uiso P   
 O1   0.2026(4)   0.7807(6)   0.2752(3)   0.024(3)    1.00000    Uiso O-2 
 O2  -0.0958(3)   0.2531(8)   0.3131(3)   0.024(3)    1.00000    Uiso O-2 
 O3   0.2307(5)   0.055(4)    0.4250(6)   0.024(3)    1.00000    Uiso O-2 
 O4   0.1231(7)   0.2347(7)   0.4705(6)   0.024(3)    1.00000    Uiso O-2 
 O5   0.2467(3)   0.6736(12)  0.4368(3)   0.024(3)    1.00000    Uiso O-2 
 O6  -0.1434(3)   0.5397(9)   0.3858(3)   0.024(3)    1.00000    Uiso O-2 
 O7  -0.0013(3)   0.5305(8)   0.3787(3)   0.024(3)    1.00000    Uiso O-2 
 O8   0.0972(4)  -0.1042(6)   0.4322(4)   0.024(3)    1.00000    Uiso O-2 
 O9  -0.0356(4)   0.3219(10)  0.4723(3)   0.024(3)    1.00000    Uiso O-2 
 O10   0.2711(3)   0.4702(6)   0.3427(3)   0.024(3)    1.00000    Uiso O-2 
 O11   0.1173(3)   0.5539(11)  0.3298(3)   0.024(3)    1.00000    Uiso O-2 
 O12   0.0850(3)   0.1360(9)   0.3239(3)   0.024(3)    1.00000    Uiso O-2 
  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
data_K3Gd5(PO4)6_80K
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'    
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4386(5)
_cell_length_b                       6.9270(2)
_cell_length_c                       18.0571(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.394(2)
_cell_angle_gamma                    90.00000
_cell_volume                         1986.51(10)
_cell_formula_units_Z                4
_cell_measurement_temperature        80
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          80
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.4087
_pd_proc_ls_prof_wR_factor               5.5396
_pd_proc_ls_prof_wR_expected             2.7353
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                6.2154
_pd_proc_ls_prof_cwR_factor               9.2103
_pd_proc_ls_prof_cwR_expected             4.5478
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.1015
_pd_proc_ls_prof_echi2                4.1109
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.8260
_refine_ls_number_reflns                  2813
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0878
_pd_proc_2theta_range_max               53.0260
_pd_proc_2theta_range_inc              0.021705
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3704(5)   0.25000     0.0025(2)   1.00000    Uiso Gd+3
 Gd2   0.14020(14) -0.4158(3)   0.48126(14) 0.0025(2)   1.00000    Uiso Gd+3
 Gd3   0.21790(14) 0.1261(3)   0.29228(13) 0.0025(2)   1.00000    Uiso Gd+3
 K1   0.0774(2)   0.9088(5)   0.0755(3)   0.00011     1.00000    Uiso K+1 
 K2   0.00000     0.8265(7)   0.25000     0.00011     1.00000    Uiso K+1 
 P1   0.1340(3)   0.0857(6)   0.4133(2)   0.0013(14)  1.00000    Uiso P   
 P2   0.2091(3)   0.6305(7)   0.3428(2)   0.0013(14)  1.00000    Uiso P   
 P3  -0.0720(3)   0.4028(6)   0.3837(3)   0.0013(14)  1.00000    Uiso P   
 O1   0.2025(4)   0.7805(6)   0.2751(3)   0.025(2)    1.00000    Uiso O-2 
 O2  -0.0952(3)   0.2492(8)   0.3133(3)   0.025(2)    1.00000    Uiso O-2 
 O3   0.2309(5)   0.058(3)    0.4250(5)   0.025(2)    1.00000    Uiso O-2 
 O4   0.1198(7)   0.2364(7)   0.4667(6)   0.025(2)    1.00000    Uiso O-2 
 O5   0.2465(3)   0.6744(12)  0.4357(3)   0.025(2)    1.00000    Uiso O-2 
 O6  -0.1439(3)   0.5357(9)   0.3856(3)   0.025(2)    1.00000    Uiso O-2 
 O7  -0.0004(3)   0.5282(8)   0.3791(3)   0.025(2)    1.00000    Uiso O-2 
 O8   0.0968(4)  -0.1046(6)   0.4321(4)   0.025(2)    1.00000    Uiso O-2 
 O9  -0.0378(4)   0.3197(10)  0.4709(3)   0.025(2)    1.00000    Uiso O-2 
 O10   0.2708(3)   0.4695(6)   0.3427(3)   0.025(2)    1.00000    Uiso O-2 
 O11   0.1173(3)   0.5509(11)  0.3297(3)   0.025(2)    1.00000    Uiso O-2 
 O12   0.0847(3)   0.1338(9)   0.3231(3)   0.025(2)    1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================

 data_K3Gd5(PO4)6_100K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic' 
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4393(7)
_cell_length_b                       6.9266(3)
_cell_length_c                       18.0593(7)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.394(3)
_cell_angle_gamma                    90.00000
_cell_volume                         1986.74(14)
_cell_formula_units_Z                4
_cell_measurement_temperature        100
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   'white'       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          100
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
#=============================================================================
 
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                4.1655
_pd_proc_ls_prof_wR_factor               6.9979
_pd_proc_ls_prof_wR_expected             2.6029
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                8.3439
_pd_proc_ls_prof_cwR_factor              12.5536
_pd_proc_ls_prof_cwR_expected             4.6694
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 7.2280
_pd_proc_ls_prof_echi2                7.2487
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 5.6230
_refine_ls_number_reflns                  2813
_refine_ls_number_parameters                73
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0878
_pd_proc_2theta_range_max               53.0105
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3736(6)   0.25000     0.0050(4)   1.00000    Uiso Gd+3
 Gd2   0.14032(15) -0.4161(3)   0.48130(15) 0.0050(4)   1.00000    Uiso Gd+3
 Gd3   0.21822(16) 0.1284(4)   0.29246(15) 0.0050(4)   1.00000    Uiso Gd+3
 K1   0.0765(2)   0.9121(5)   0.0754(3)   0.001(4)    1.00000    Uiso K+1 
 K2   0.00000     0.8270(8)   0.25000     0.001(4)    1.00000    Uiso K+1 
 P1   0.1346(3)   0.0874(6)   0.4127(3)   0.0017(19)  1.00000    Uiso P   
 P2   0.2101(3)   0.6335(7)   0.3428(2)   0.0017(19)  1.00000    Uiso P   
 P3  -0.0735(3)   0.4035(6)   0.3828(3)   0.0017(19)  1.00000    Uiso P   
 O1   0.2025(4)   0.7833(6)   0.2747(3)   0.028(3)    1.00000    Uiso O-2 
 O2  -0.0957(3)   0.2509(8)   0.3124(3)   0.028(3)    1.00000    Uiso O-2 
 O3   0.2310(6)   0.056(4)    0.4245(6)   0.028(3)    1.00000    Uiso O-2 
 O4   0.1247(7)   0.2333(7)   0.4704(6)   0.028(3)    1.00000    Uiso O-2 
 O5   0.2466(3)   0.6744(12)  0.4358(3)   0.028(3)    1.00000    Uiso O-2 
 O6  -0.1441(3)   0.5390(9)   0.3860(3)   0.028(3)    1.00000    Uiso O-2 
 O7  -0.0008(3)   0.5283(8)   0.3795(3)   0.028(3)    1.00000    Uiso O-2 
 O8   0.0984(4)  -0.1038(6)   0.4321(4)   0.028(3)    1.00000    Uiso O-2 
 O9  -0.0374(4)   0.3232(10)  0.4708(3)   0.028(3)    1.00000    Uiso O-2 
 O10   0.2715(3)   0.4716(6)   0.3428(3)   0.028(3)    1.00000    Uiso O-2 
 O11   0.1185(3)   0.5523(11)  0.3298(3)   0.028(3)    1.00000    Uiso O-2 
 O12   0.0846(3)   0.1356(9)   0.3224(3)   0.028(3)    1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 
data_K3Gd5(PO4)6_120K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4407(5)
_cell_length_b                       6.9269(2)
_cell_length_c                       18.0620(5)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.396(2)
_cell_angle_gamma                    90.00000
_cell_volume                         1987.25(10)
_cell_formula_units_Z                4
_cell_measurement_temperature        120
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white      # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          120
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont'
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.1895
_pd_proc_ls_prof_wR_factor               5.1369
_pd_proc_ls_prof_wR_expected             2.5105
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                5.7455
_pd_proc_ls_prof_cwR_factor               8.4332
_pd_proc_ls_prof_cwR_expected             4.1214
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 4.1868
_pd_proc_ls_prof_echi2                4.1830
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.2893
_refine_ls_number_reflns                  2810
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0878
_pd_proc_2theta_range_max               53.0105
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3680(5)   0.25000     0.0027(2)   1.00000    Uiso Gd+3
 Gd2   0.14098(14) -0.4151(3)   0.48094(13) 0.0027(2)   1.00000    Uiso Gd+3
 Gd3   0.21847(13) 0.1257(3)   0.29226(13) 0.0027(2)   1.00000    Uiso Gd+3
 K1   0.0766(2)   0.9073(5)   0.0753(2)   0.00066     1.00000    Uiso K+1 
 K2   0.00000     0.8260(7)   0.25000     0.00066     1.00000    Uiso K+1 
 P1   0.1354(3)   0.0875(6)   0.4136(2)   0.0004(12)  1.00000    Uiso P   
 P2   0.2087(3)   0.6291(7)   0.3418(2)   0.0004(12)  1.00000    Uiso P   
 P3  -0.0723(3)   0.4029(6)   0.3827(3)   0.0004(12)  1.00000    Uiso P   
 O1   0.2022(4)   0.7807(6)   0.2748(3)   0.027(2)    1.00000    Uiso O-2 
 O2  -0.0957(3)   0.2479(8)   0.3130(3)   0.027(2)    1.00000    Uiso O-2 
 O3   0.2323(4)   0.064(3)    0.4255(5)   0.027(2)    1.00000    Uiso O-2 
 O4   0.1214(7)   0.2360(7)   0.4680(6)   0.027(2)    1.00000    Uiso O-2 
 O5   0.2467(3)   0.6738(12)  0.4345(3)   0.027(2)    1.00000    Uiso O-2 
 O6  -0.1441(3)   0.5342(9)   0.3861(3)   0.027(2)    1.00000    Uiso O-2 
 O7   0.0004(3)   0.5264(8)   0.3792(3)   0.027(2)    1.00000    Uiso O-2 
 O8   0.0981(4)  -0.1029(6)   0.4324(4)   0.027(2)    1.00000    Uiso O-2 
 O9  -0.0397(4)   0.3189(10)  0.4698(3)   0.027(2)    1.00000    Uiso O-2 
 O10   0.2713(3)   0.4688(6)   0.3430(3)   0.027(2)    1.00000    Uiso O-2 
 O11   0.1172(3)   0.5493(11)  0.3293(3)   0.027(2)    1.00000    Uiso O-2 
 O12   0.0854(3)   0.1325(9)   0.3231(3)   0.027(2)    1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================

 data_K3Gd5(PO4)6_140K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================


 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;

_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'   
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4427(4)
_cell_length_b                       6.92734(20)
_cell_length_c                       18.0662(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.3975(19)
_cell_angle_gamma                    90.00000
_cell_volume                         1988.04(9)
_cell_formula_units_Z                4
_cell_measurement_temperature        140
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'       # use ICDD colour descriptions
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          140
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont'

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

 
#=============================================================================
 
 
# 8. REFINEMENT DATA
 
_refine_special_details
; 
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.1211
_pd_proc_ls_prof_wR_factor               4.8825
_pd_proc_ls_prof_wR_expected             2.5367
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                5.3731
_pd_proc_ls_prof_cwR_factor               7.7304
_pd_proc_ls_prof_cwR_expected             4.0163
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.7047
_pd_proc_ls_prof_echi2                3.7146
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 3.1367
_refine_ls_number_reflns                  2815
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0878
_pd_proc_2theta_range_max               53.0105
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3675(5)   0.25000     0.0024(2)   1.00000    Uiso Gd+3
 Gd2   0.14133(13) -0.4156(3)   0.48086(13) 0.0024(2)   1.00000    Uiso Gd+3
 Gd3   0.21863(13) 0.1256(3)   0.29206(12) 0.0024(2)   1.00000    Uiso Gd+3
 K1   0.0766(2)   0.9058(5)   0.0752(2)   0.001(3)    1.00000    Uiso K+1 
 K2   0.00000     0.8246(7)   0.25000     0.001(3)    1.00000    Uiso K+1 
 P1   0.1356(3)   0.0870(6)   0.4135(2)   0.00007     1.00000    Uiso P   
 P2   0.2092(3)   0.6288(7)   0.3423(2)   0.00007     1.00000    Uiso P   
 P3  -0.0728(3)   0.4023(6)   0.3822(3)   0.00007     1.00000    Uiso P   
 O1   0.2023(4)   0.7806(6)   0.2752(3)   0.0257(20)  1.00000    Uiso O-2 
 O2  -0.0956(3)   0.2463(7)   0.3130(3)   0.0257(20)  1.00000    Uiso O-2 
 O3   0.2325(4)   0.065(3)    0.4254(4)   0.0257(20)  1.00000    Uiso O-2 
 O4   0.1210(7)   0.2360(7)   0.4674(6)   0.0257(20)  1.00000    Uiso O-2 
 O5   0.2473(3)   0.6731(12)  0.4350(3)   0.0257(20)  1.00000    Uiso O-2 
 O6  -0.1444(3)   0.5331(9)   0.3861(3)   0.0257(20)  1.00000    Uiso O-2 
 O7   0.0007(3)   0.5249(8)   0.3795(3)   0.0257(20)  1.00000    Uiso O-2 
 O8   0.0981(4)  -0.1033(6)   0.4323(4)   0.0257(20)  1.00000    Uiso O-2 
 O9  -0.0407(4)   0.3180(10)  0.4692(3)   0.0257(20)  1.00000    Uiso O-2 
 O10   0.2716(3)   0.4683(6)   0.3434(3)   0.0257(20)  1.00000    Uiso O-2 
 O11   0.1175(3)   0.5485(11)  0.3292(3)   0.0257(20)  1.00000    Uiso O-2 
 O12   0.0856(3)   0.1319(9)   0.3230(3)   0.0257(20)  1.00000    Uiso O-2 
 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================

 data_K3Gd5(PO4)6_160K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'    
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4469(4)
_cell_length_b                       6.92853(18)
_cell_length_c                       18.0714(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4006(17)
_cell_angle_gamma                    90.00000
_cell_volume                         1989.38(8))
_cell_formula_units_Z                4
_cell_measurement_temperature        160
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   'white'       # use ICDD colour descriptions
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          160
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont', 
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.1962
_pd_proc_ls_prof_wR_factor               4.6648
_pd_proc_ls_prof_wR_expected             2.5171
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                5.1609
_pd_proc_ls_prof_cwR_factor               7.0295
_pd_proc_ls_prof_cwR_expected             3.7931
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.4346
_pd_proc_ls_prof_echi2                3.4346
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.9996
_refine_ls_number_reflns                  2819
_refine_ls_number_parameters                71
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0878
_pd_proc_2theta_range_max               53.0105
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3677(5)   0.25000     0.00285(18) 1.00000    Uiso Gd+3
 Gd2   0.14186(13) -0.4160(2)   0.48094(12) 0.00285(18) 1.00000    Uiso Gd+3
 Gd3   0.21880(12) 0.1246(3)   0.29218(12) 0.00285(18) 1.00000    Uiso Gd+3
 K1   0.0764(2)   0.9055(5)   0.0750(2)   0.00019     1.00000    Uiso K+1 
 K2   0.00000     0.8243(7)   0.25000     0.00019     1.00000    Uiso K+1 
 P1   0.1350(3)   0.0861(6)   0.4134(2)   0.00016     1.00000    Uiso P   
 P2   0.2095(3)   0.6272(7)   0.3422(2)   0.00016     1.00000    Uiso P   
 P3  -0.0725(3)   0.4023(6)   0.3824(3)   0.00016     1.00000    Uiso P   
 O1   0.2022(4)   0.7796(6)   0.2751(3)   0.0244(17)  1.00000    Uiso O-2 
 O2  -0.0956(3)   0.2459(7)   0.3131(3)   0.0244(17)  1.00000    Uiso O-2 
 O3   0.2323(4)   0.067(2)    0.4256(4)   0.0244(17)  1.00000    Uiso O-2 
 O4   0.1206(7)   0.2361(7)   0.4670(6)   0.0244(17)  1.00000    Uiso O-2 
 O5   0.2477(3)   0.6709(11)  0.4348(3)   0.0244(17)  1.00000    Uiso O-2 
 O6  -0.1440(3)   0.5334(9)   0.3864(3)   0.0244(17)  1.00000    Uiso O-2 
 O7   0.0010(3)   0.5247(8)   0.3797(3)   0.0244(17)  1.00000    Uiso O-2 
 O8   0.0979(4)  -0.1041(6)   0.4325(3)   0.0244(17)  1.00000    Uiso O-2 
 O9  -0.0413(4)   0.3180(10)  0.4693(3)   0.0244(17)  1.00000    Uiso O-2 
 O10   0.2721(3)   0.4674(6)   0.3435(3)   0.0244(17)  1.00000    Uiso O-2 
 O11   0.1175(3)   0.5487(11)  0.3292(3)   0.0244(17)  1.00000    Uiso O-2 
 O12   0.0856(3)   0.1312(9)   0.3229(3)   0.0244(17)  1.00000    Uiso O-2 
 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_180K
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic' 
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4534(4)
_cell_length_b                       6.93035(17)
_cell_length_c                       18.0797(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.3998(16)
_cell_angle_gamma                    90.00000
_cell_volume                         1991.57(8)
_cell_formula_units_Z                4
_cell_measurement_temperature        180
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          180
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.0703
_pd_proc_ls_prof_wR_factor               4.3772
_pd_proc_ls_prof_wR_expected             2.4458
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.8435
_pd_proc_ls_prof_cwR_factor               6.4599
_pd_proc_ls_prof_cwR_expected             3.6096
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.2029
_pd_proc_ls_prof_echi2                3.2029
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.4609
_refine_ls_number_reflns                  2825
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3670(4)   0.25000     0.00254(18) 1.00000    Uiso Gd+3
 Gd2   0.14178(12) -0.4153(2)   0.48088(12) 0.00254(18) 1.00000    Uiso Gd+3
 Gd3   0.21896(12) 0.1246(3)   0.29214(11) 0.00254(18) 1.00000    Uiso Gd+3
 K1   0.0758(2)   0.9060(5)   0.0752(2)   0.000(2)    1.00000    Uiso K+1 
 K2   0.00000     0.8253(7)   0.25000     0.000(2)    1.00000    Uiso K+1 
 P1   0.1352(2)   0.0880(6)   0.4137(2)   0.00024     1.00000    Uiso P   
 P2   0.2094(3)   0.6271(6)   0.3415(2)   0.00024     1.00000    Uiso P   
 P3  -0.0724(3)   0.4030(6)   0.3822(3)   0.00024     1.00000    Uiso P   
 O1   0.2019(4)   0.7800(6)   0.2748(3)   0.0236(16)  1.00000    Uiso O-2 
 O2  -0.0959(3)   0.2465(7)   0.3129(3)   0.0236(16)  1.00000    Uiso O-2 
 O3   0.2321(4)   0.066(2)    0.4253(4)   0.0236(16)  1.00000    Uiso O-2 
 O4   0.1221(7)   0.2356(7)   0.4688(6)   0.0236(16)  1.00000    Uiso O-2 
 O5   0.2475(3)   0.6712(11)  0.4342(3)   0.0236(16)  1.00000    Uiso O-2 
 O6  -0.1438(3)   0.5338(9)   0.3865(3)   0.0236(16)  1.00000    Uiso O-2 
 O7   0.0011(3)   0.5255(8)   0.3794(3)   0.0236(16)  1.00000    Uiso O-2 
 O8   0.0985(4)  -0.1028(6)   0.4328(3)   0.0236(16)  1.00000    Uiso O-2 
 O9  -0.0413(4)   0.3183(10)  0.4690(3)   0.0236(16)  1.00000    Uiso O-2 
 O10   0.2723(3)   0.4670(6)   0.3436(3)   0.0236(16)  1.00000    Uiso O-2 
 O11   0.1174(3)   0.5489(11)  0.3290(3)   0.0236(16)  1.00000    Uiso O-2 
 O12   0.0859(3)   0.1316(8)   0.3230(3)   0.0236(16)  1.00000    Uiso O-2 

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================

 data_K3Gd5(PO4)6_200K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'      
 
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4606(3)
_cell_length_b                       6.93313(15)
_cell_length_c                       18.0891(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4001(14)
_cell_angle_gamma                    90.00000
_cell_volume                         1994.23(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        200
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          200
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.0657
_pd_proc_ls_prof_wR_factor               4.0846
_pd_proc_ls_prof_wR_expected             2.3814
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.5681
_pd_proc_ls_prof_cwR_factor               5.7587
_pd_proc_ls_prof_cwR_expected             3.3574
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.9420
_pd_proc_ls_prof_echi2                2.9420
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.3939
_refine_ls_number_reflns                  2830
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3661(4)   0.25000     0.00230(16) 1.00000    Uiso Gd+3
 Gd2   0.14265(12) -0.4154(2)   0.48069(11) 0.00230(16) 1.00000    Uiso Gd+3
 Gd3   0.21924(11) 0.1242(3)   0.29202(10) 0.00230(16) 1.00000    Uiso Gd+3
 K1   0.0760(2)   0.9033(5)   0.0755(2)   0.0038(20)  1.00000    Uiso K+1 
 K2   0.00000     0.8243(7)   0.25000     0.0038(20)  1.00000    Uiso K+1 
 P1   0.1361(2)   0.0886(6)   0.4136(2)   0.00013     1.00000    Uiso P   
 P2   0.2095(2)   0.6256(6)   0.3417(2)   0.00013     1.00000    Uiso P   
 P3  -0.0728(3)   0.4028(6)   0.3816(2)   0.00013     1.00000    Uiso P   
 O1   0.2022(4)   0.7796(6)   0.2754(3)   0.0233(14)  1.00000    Uiso O-2 
 O2  -0.0961(3)   0.2453(7)   0.3128(3)   0.0233(14)  1.00000    Uiso O-2 
 O3   0.2333(3)   0.071(2)    0.4256(4)   0.0233(14)  1.00000    Uiso O-2 
 O4   0.1210(6)   0.2362(7)   0.4676(6)   0.0233(14)  1.00000    Uiso O-2 
 O5   0.2481(3)   0.6700(11)  0.4341(3)   0.0233(14)  1.00000    Uiso O-2 
 O6  -0.1446(3)   0.5309(9)   0.3866(3)   0.0233(14)  1.00000    Uiso O-2 
 O7   0.0019(3)   0.5229(8)   0.3798(3)   0.0233(14)  1.00000    Uiso O-2 
 O8   0.0993(4)  -0.1020(6)   0.4330(3)   0.0233(14)  1.00000    Uiso O-2 
 O9  -0.0433(4)   0.3166(9)   0.4682(3)   0.0233(14)  1.00000    Uiso O-2 
 O10   0.2723(3)   0.4662(6)   0.3437(3)   0.0233(14)  1.00000    Uiso O-2 
 O11   0.1175(3)   0.5477(10)  0.3289(3)   0.0233(14)  1.00000    Uiso O-2 
 O12   0.0864(3)   0.1310(8)   0.3230(3)   0.0233(14)  1.00000    Uiso O-2  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies
 
#=============================================================================
 data_K3Gd5(PO4)6_220K
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.3
_chemical_compound_source         'Synthetic'  
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4601(3)
_cell_length_b                       6.93233(14)
_cell_length_c                       18.0905(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4023(14)
_cell_angle_gamma                    90.00000
_cell_volume                         1994.05(6)
_cell_formula_units_Z                4
_cell_measurement_temperature        220
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          220
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.0477
_pd_proc_ls_prof_wR_factor               3.9881
_pd_proc_ls_prof_wR_expected             2.2476
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.2889
_pd_proc_ls_prof_cwR_factor               5.3677
_pd_proc_ls_prof_cwR_expected             3.0250
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.1486
_pd_proc_ls_prof_echi2                3.1486
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.2986
_refine_ls_number_reflns                  2830
_refine_ls_number_parameters                73
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3661(4)   0.25000     0.00207(14) 1.00000    Uiso Gd+3
 Gd2   0.14285(11) -0.41514(20) 0.48057(11) 0.00207(14) 1.00000    Uiso Gd+3
 Gd3   0.21937(10) 0.1240(3)   0.29192(10) 0.00207(14) 1.00000    Uiso Gd+3
 K1   0.0761(2)   0.9024(5)   0.0755(2)   0.0081(19)  1.00000    Uiso K+1 
 K2   0.00000     0.8229(7)   0.25000     0.0081(19)  1.00000    Uiso K+1 
 P1   0.1365(2)   0.0890(6)   0.4132(2)   0.0000(8)   1.00000    Uiso P   
 P2   0.2097(2)   0.6247(6)   0.3409(2)   0.0000(8)   1.00000    Uiso P   
 P3  -0.0741(3)   0.4032(6)   0.3803(2)   0.0000(8)   1.00000    Uiso P   
 O1   0.2022(4)   0.7799(6)   0.2753(3)   0.0217(13)  1.00000    Uiso O-2 
 O2  -0.0962(3)   0.2440(7)   0.3124(3)   0.0217(13)  1.00000    Uiso O-2 
 O3   0.2337(3)   0.0721(19)  0.4255(3)   0.0217(13)  1.00000    Uiso O-2 
 O4   0.1210(6)   0.2362(7)   0.4671(6)   0.0217(13)  1.00000    Uiso O-2 
 O5   0.2479(3)   0.6706(11)  0.4332(3)   0.0217(13)  1.00000    Uiso O-2 
 O6  -0.1453(3)   0.5304(9)   0.3865(3)   0.0217(13)  1.00000    Uiso O-2 
 O7   0.0020(3)   0.5218(8)   0.3800(3)   0.0217(13)  1.00000    Uiso O-2 
 O8   0.0994(4)  -0.1015(6)   0.4328(3)   0.0217(13)  1.00000    Uiso O-2 
 O9  -0.0444(4)   0.3162(9)   0.4670(3)   0.0217(13)  1.00000    Uiso O-2 
 O10   0.2727(3)   0.4653(6)   0.3438(3)   0.0217(13)  1.00000    Uiso O-2 
 O11   0.1180(3)   0.5460(10)  0.3288(3)   0.0217(13)  1.00000    Uiso O-2 
 O12   0.0864(3)   0.1306(8)   0.3225(3)   0.0217(13)  1.00000    Uiso O-2 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
 
#=============================================================================
 data_K3Gd5(PO4)6_240K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;

_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'     
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4635(3)
_cell_length_b                       6.93326(14)
_cell_length_c                       18.0960(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4027(13)
_cell_angle_gamma                    90.00000
_cell_volume                         1995.30(6)
_cell_formula_units_Z                4
_cell_measurement_temperature        240
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   'white'       # use ICDD colour descriptions
 

#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          240
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.0348
_pd_proc_ls_prof_wR_factor               3.9766
_pd_proc_ls_prof_wR_expected             2.2345
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.1580
_pd_proc_ls_prof_cwR_factor               5.2379
_pd_proc_ls_prof_cwR_expected             2.9432
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.1672
_pd_proc_ls_prof_echi2                3.1672
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.1908
_refine_ls_number_reflns                  2835
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3653(4)   0.25000     0.00195(14) 1.00000    Uiso Gd+3
 Gd2   0.14310(11) -0.41459(19) 0.48042(11) 0.00195(14) 1.00000    Uiso Gd+3
 Gd3   0.21952(10) 0.1241(3)   0.29190(10) 0.00195(14) 1.00000    Uiso Gd+3
 K1   0.0764(2)   0.9025(5)   0.0757(2)   0.0096(19)  1.00000    Uiso K+1 
 K2   0.00000     0.8225(7)   0.25000     0.0096(19)  1.00000    Uiso K+1 
 P1   0.1371(2)   0.0890(6)   0.4136(2)   0.00040     1.00000    Uiso P   
 P2   0.2095(2)   0.6251(6)   0.3402(2)   0.00040     1.00000    Uiso P   
 P3  -0.0748(3)   0.4030(6)   0.3797(2)   0.00040     1.00000    Uiso P   
 O1   0.2024(4)   0.7809(6)   0.2753(3)   0.0227(13)  1.00000    Uiso O-2 
 O2  -0.0963(3)   0.2435(7)   0.3122(3)   0.0227(13)  1.00000    Uiso O-2 
 O3   0.2340(3)   0.0728(19)  0.4254(3)   0.0227(13)  1.00000    Uiso O-2 
 O4   0.1216(6)   0.2362(7)   0.4674(5)   0.0227(13)  1.00000    Uiso O-2 
 O5   0.2473(3)   0.6723(11)  0.4323(3)   0.0227(13)  1.00000    Uiso O-2 
 O6  -0.1456(3)   0.5299(9)   0.3866(3)   0.0227(13)  1.00000    Uiso O-2 
 O7   0.0019(3)   0.5211(8)   0.3800(3)   0.0227(13)  1.00000    Uiso O-2 
 O8   0.0996(4)  -0.1012(6)   0.4326(3)   0.0227(13)  1.00000    Uiso O-2 
 O9  -0.0453(4)   0.3153(9)   0.4665(3)   0.0227(13)  1.00000    Uiso O-2 
 O10   0.2724(3)   0.4652(6)   0.3436(3)   0.0227(13)  1.00000    Uiso O-2 
 O11   0.1182(3)   0.5455(10)  0.3287(3)   0.0227(13)  1.00000    Uiso O-2 
 O12   0.0869(3)   0.1301(8)   0.3228(3)   0.0227(13)  1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
 
#=============================================================================

 data_K3Gd5(PO4)6_260K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'  
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4662(3)
_cell_length_b                       6.93362(15)
_cell_length_c                       18.1002(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4045(14)
_cell_angle_gamma                    90.00000
_cell_volume                         1996.16(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        260
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          260
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

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

#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.1692
_pd_proc_ls_prof_wR_factor               4.1801
_pd_proc_ls_prof_wR_expected             2.2615
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.3273
_pd_proc_ls_prof_cwR_factor               5.4911
_pd_proc_ls_prof_cwR_expected             2.9708
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.4165
_pd_proc_ls_prof_echi2                3.4165
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.3722
_refine_ls_number_reflns                  2836
_refine_ls_number_parameters                72
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3654(4)   0.25000     0.00180(14) 1.00000    Uiso Gd+3
 Gd2   0.14327(11) -0.4146(2)   0.48026(11) 0.00180(14) 1.00000    Uiso Gd+3
 Gd3   0.21947(10) 0.1241(3)   0.29166(10) 0.00180(14) 1.00000    Uiso Gd+3
 K1   0.0764(2)   0.9022(5)   0.0758(2)   0.012(2)    1.00000    Uiso K+1 
 K2   0.00000     0.8217(7)   0.25000     0.012(2)    1.00000    Uiso K+1 
 P1   0.1374(2)   0.0890(6)   0.4131(2)   0.00168     1.00000    Uiso P   
 P2   0.2097(2)   0.6242(6)   0.3401(2)   0.00168     1.00000    Uiso P   
 P3  -0.0754(3)   0.4036(6)   0.3792(2)   0.00168     1.00000    Uiso P   
 O1   0.2024(4)   0.7808(6)   0.2754(3)   0.0235(14)  1.00000    Uiso O-2 
 O2  -0.0964(3)   0.2434(7)   0.3119(3)   0.0235(14)  1.00000    Uiso O-2 
 O3   0.2342(3)   0.0723(19)  0.4252(4)   0.0235(14)  1.00000    Uiso O-2 
 O4   0.1216(6)   0.2360(7)   0.4671(6)   0.0235(14)  1.00000    Uiso O-2 
 O5   0.2475(3)   0.6722(11)  0.4321(3)   0.0235(14)  1.00000    Uiso O-2 
 O6  -0.1462(3)   0.5299(9)   0.3866(3)   0.0235(14)  1.00000    Uiso O-2 
 O7   0.0020(3)   0.5205(8)   0.3802(3)   0.0235(14)  1.00000    Uiso O-2 
 O8   0.0997(4)  -0.1007(6)   0.4326(3)   0.0235(14)  1.00000    Uiso O-2 
 O9  -0.0457(4)   0.3154(9)   0.4661(3)   0.0235(14)  1.00000    Uiso O-2 
 O10   0.2726(3)   0.4646(6)   0.3437(3)   0.0235(14)  1.00000    Uiso O-2 
 O11   0.1184(3)   0.5449(10)  0.3284(3)   0.0235(14)  1.00000    Uiso O-2 
 O12   0.0869(3)   0.1299(8)   0.3223(3)   0.0235(14)  1.00000    Uiso O-2  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
 
#=============================================================================
 data_K3Gd5(PO4)6_280K_F3
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'    
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4683(3)
_cell_length_b                       6.93348(16)
_cell_length_c                       18.1038(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4076(15)
_cell_angle_gamma                    90.00000
_cell_volume                         1996.70(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        280
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.


# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 

#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          280
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.3560
_pd_proc_ls_prof_wR_factor               4.5164
_pd_proc_ls_prof_wR_expected             2.2927
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.7367
_pd_proc_ls_prof_cwR_factor               6.0889
_pd_proc_ls_prof_cwR_expected             3.0909
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.8806
_pd_proc_ls_prof_echi2                3.8806
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.9247
_refine_ls_number_reflns                  2836
_refine_ls_number_parameters                73
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               53.0147
_pd_proc_2theta_range_inc              0.021705
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3666(5)   0.25000     0.00459(17) 1.00000    Uiso Gd+3
 Gd2   0.14259(14) -0.4144(2)   0.48043(14) 0.00459(17) 1.00000    Uiso Gd+3
 Gd3   0.21945(13) 0.1250(3)   0.29195(12) 0.00459(17) 1.00000    Uiso Gd+3
 K1   0.0756(2)   0.9047(5)   0.0749(2)   0.012(2)    1.00000    Uiso K+1 
 K2   0.00000     0.8239(7)   0.25000     0.012(2)    1.00000    Uiso K+1 
 P1   0.1366(2)   0.0884(6)   0.4133(2)   0.0015(9)   1.00000    Uiso P   
 P2   0.2093(2)   0.6259(6)   0.3407(2)   0.0015(9)   1.00000    Uiso P   
 P3  -0.0746(3)   0.4044(6)   0.3797(3)   0.0015(9)   1.00000    Uiso P   
 O1   0.2016(4)   0.7812(8)   0.2750(4)   0.0221(15)  1.00000    Uiso O-2 
 O2  -0.0964(4)   0.2448(8)   0.3122(3)   0.0221(15)  1.00000    Uiso O-2 
 O3   0.2335(4)   0.070(2)    0.4253(5)   0.0221(15)  1.00000    Uiso O-2 
 O4   0.1235(7)   0.2359(9)   0.4686(6)   0.0221(15)  1.00000    Uiso O-2 
 O5   0.2475(4)   0.6723(13)  0.4329(3)   0.0221(15)  1.00000    Uiso O-2 
 O6  -0.1455(4)   0.5325(9)   0.3864(4)   0.0221(15)  1.00000    Uiso O-2 
 O7   0.0022(3)   0.5222(8)   0.3801(4)   0.0221(15)  1.00000    Uiso O-2 
 O8   0.0999(4)  -0.1026(7)   0.4325(4)   0.0221(15)  1.00000    Uiso O-2 
 O9  -0.0446(5)   0.3173(10)  0.4666(3)   0.0221(15)  1.00000    Uiso O-2 
 O10   0.2724(4)   0.4662(8)   0.3435(4)   0.0221(15)  1.00000    Uiso O-2 
 O11   0.1178(3)   0.5466(11)  0.3289(4)   0.0221(15)  1.00000    Uiso O-2 
 O12   0.0867(4)   0.1317(10)  0.3227(3)   0.0221(15)  1.00000    Uiso O-2  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================

data_K3Gd5(PO4)6_300K_h_f3
 
#=============================================================================
# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -0.56400   3.90400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.17900   0.25000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.09000   0.09500
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.00800   0.00600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4717(4)
_cell_length_b                       6.93451(16)
_cell_length_c                       18.1088(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4087(16)
_cell_angle_gamma                    90.00000
_cell_volume                         1997.92(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        300
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                  white      # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Indus-2
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; LaB6, External Standard
;
 
_diffrn_ambient_temperature         300
_diffrn_source      'synchrotron' 
_diffrn_radiation_type           'synchrotron' 
_diffrn_source_target    ? # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      ?
_diffrn_measurement_device_type      ?
_diffrn_measurement_method           'debye scherrer'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Image plate'
_diffrn_detector_type                'MAR3450'   # make or model of detector
_pd_meas_scan_method                 'disp'   # options are 'step', 'cont',  

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

#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'Linear_interpolation'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor                3.2507
_pd_proc_ls_prof_wR_factor               4.4986
_pd_proc_ls_prof_wR_expected             2.4060
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor                4.6581
_pd_proc_ls_prof_cwR_factor               6.1399
_pd_proc_ls_prof_cwR_expected             3.2838
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 3.4959
_pd_proc_ls_prof_echi2                3.4959
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 2.5733
_refine_ls_number_reflns                  2839
_refine_ls_number_parameters                73
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                0.0765
_pd_proc_2theta_range_max               52.9992
_pd_proc_2theta_range_inc              0.021716
_pd_proc_wavelength                    0.662060
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol

 Gd1   0.00000     0.3660(5)   0.25000     0.00421(17) 1.00000    Uiso Gd+3
 Gd2   0.14295(14) -0.4145(2)   0.48045(14) 0.00421(17) 1.00000    Uiso Gd+3
 Gd3   0.21939(13) 0.1249(3)   0.29181(12) 0.00421(17) 1.00000    Uiso Gd+3
 K1   0.0759(2)   0.9029(5)   0.0756(2)   0.014(2)    1.00000    Uiso K+1 
 K2   0.00000     0.8236(7)   0.25000     0.014(2)    1.00000    Uiso K+1 
 P1   0.1382(2)   0.0897(6)   0.4133(2)   0.0011(9)   1.00000    Uiso P   
 P2   0.2098(3)   0.6253(6)   0.3403(2)   0.0011(9)   1.00000    Uiso P   
 P3  -0.0759(3)   0.4044(6)   0.3788(3)   0.0011(9)   1.00000    Uiso P   
 O1   0.2022(4)   0.7813(8)   0.2752(4)   0.0234(15)  1.00000    Uiso O-2 
 O2  -0.0970(4)   0.2445(8)   0.3115(3)   0.0234(15)  1.00000    Uiso O-2 
 O3   0.2348(4)   0.072(2)    0.4250(5)   0.0234(15)  1.00000    Uiso O-2 
 O4   0.1238(7)   0.2349(9)   0.4689(6)   0.0234(15)  1.00000    Uiso O-2 
 O5   0.2477(4)   0.6719(13)  0.4326(3)   0.0234(15)  1.00000    Uiso O-2 
 O6  -0.1468(4)   0.5309(9)   0.3862(4)   0.0234(15)  1.00000    Uiso O-2 
 O7   0.0021(3)   0.5201(8)   0.3799(4)   0.0234(15)  1.00000    Uiso O-2 
 O8   0.1004(4)  -0.1001(7)   0.4328(4)   0.0234(15)  1.00000    Uiso O-2 
 O9  -0.0455(5)   0.3160(10)  0.4658(3)   0.0234(15)  1.00000    Uiso O-2 
 O10   0.2725(4)   0.4652(8)   0.3432(4)   0.0234(15)  1.00000    Uiso O-2 
 O11   0.1183(3)   0.5463(11)  0.3288(4)   0.0234(15)  1.00000    Uiso O-2 
 O12   0.0871(4)   0.1312(10)  0.3226(3)   0.0234(15)  1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_294K
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'      
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4701(3)
_cell_length_b                       6.93485(12)
_cell_length_c                       18.1056(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4093(13)
_cell_angle_gamma                    90.00000
_cell_volume                         1997.47(6)
_cell_formula_units_Z                4
_cell_measurement_temperature        294
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                  white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab-facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; Si, External standard
;
 
_diffrn_ambient_temperature          294
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',

_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)

#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               11.9533
_pd_proc_ls_prof_wR_factor              16.5155
_pd_proc_ls_prof_wR_expected            11.8543
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               13.8023
_pd_proc_ls_prof_cwR_factor              18.7615
_pd_proc_ls_prof_cwR_expected            13.4663
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.9411
_pd_proc_ls_prof_echi2                1.9429
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.3879
_refine_ls_number_reflns                  1683
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                9.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3657(5)   0.25000     0.0116(8)   1.00000    Uiso Gd+3
 Gd2   0.14419(15) -0.4135(3)   0.48054(14) 0.0116(8)   1.00000    Uiso Gd+3
 Gd3   0.22073(15) 0.1247(3)   0.29205(14) 0.0116(8)   1.00000    Uiso Gd+3
 K1   0.0740(2)   0.9052(5)   0.0736(3)   0.015(4)    1.00000    Uiso K+1 
 K2   0.00000     0.8202(7)   0.25000     0.015(4)    1.00000    Uiso K+1 
 P1   0.1361(3)   0.0912(6)   0.4123(2)   0.0073(17)  1.00000    Uiso P   
 P2   0.2099(3)   0.6233(7)   0.3382(3)   0.0073(17)  1.00000    Uiso P   
 P3  -0.0750(3)   0.4026(6)   0.3789(3)   0.0073(17)  1.00000    Uiso P   
 O1   0.2004(4)   0.7825(6)   0.2736(3)   0.039(3)    1.00000    Uiso O-2 
 O2  -0.0964(3)   0.2421(7)   0.3117(3)   0.039(3)    1.00000    Uiso O-2 
 O3   0.2326(4)   0.070(3)    0.4246(4)   0.039(3)    1.00000    Uiso O-2 
 O4   0.1252(7)   0.2355(7)   0.4700(6)   0.039(3)    1.00000    Uiso O-2 
 O5   0.2471(3)   0.6715(12)  0.4302(3)   0.039(3)    1.00000    Uiso O-2 
 O6  -0.1435(3)   0.5343(9)   0.3880(3)   0.039(3)    1.00000    Uiso O-2 
 O7   0.0019(3)   0.5213(8)   0.3807(3)   0.039(3)    1.00000    Uiso O-2 
 O8   0.1003(4)  -0.1005(6)   0.4321(4)   0.039(3)    1.00000    Uiso O-2 
 O9  -0.0455(4)   0.3187(10)  0.4663(3)   0.039(3)    1.00000    Uiso O-2 
 O10   0.2743(3)   0.4648(6)   0.3444(3)   0.039(3)    1.00000    Uiso O-2 
 O11   0.1194(3)   0.5443(11)  0.3284(3)   0.039(3)    1.00000    Uiso O-2 
 O12   0.0869(3)   0.1278(9)   0.3206(3)   0.039(3)    1.00000    Uiso O-2 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
  data_K3Gd5(PO4)6_373K
 #=============================================================================
 
# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================


# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.4857(3)
_cell_length_b                       6.93766(14)
_cell_length_c                       18.1330(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4122(15)
_cell_angle_gamma                    90.00000
_cell_volume                         2003.04(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        373
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane
_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector
                                          # in transmission
_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector
                                          # in reflection
 
# The next five fields are character fields that describe the specimen.
 
_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'
_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          373
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont'
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               13.2166
_pd_proc_ls_prof_wR_factor              17.9122
_pd_proc_ls_prof_wR_expected            11.7955
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               15.3188
_pd_proc_ls_prof_cwR_factor              20.4032
_pd_proc_ls_prof_cwR_expected            13.4359
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.3060
_pd_proc_ls_prof_echi2                2.3195
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.2050
_refine_ls_number_reflns                  1684
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3663(7)   0.25000     0.0136(9)   1.00000    Uiso Gd+3
 Gd2   0.1435(2)  -0.4140(4)   0.48036(19) 0.0136(9)   1.00000    Uiso Gd+3
 Gd3   0.22037(19) 0.1245(5)   0.29196(18) 0.0136(9)   1.00000    Uiso Gd+3
 K1   0.0741(2)   0.9067(5)   0.0737(3)   0.019(4)    1.00000    Uiso K+1 
 K2   0.00000     0.8227(7)   0.25000     0.019(4)    1.00000    Uiso K+1 
 P1   0.1366(3)   0.0904(6)   0.4126(2)   0.0097(19)  1.00000    Uiso P   
 P2   0.2095(3)   0.6235(7)   0.3383(3)   0.0097(19)  1.00000    Uiso P   
 P3  -0.0747(3)   0.4022(6)   0.3794(3)   0.0097(19)  1.00000    Uiso P   
 O1   0.2004(4)   0.7820(8)   0.2734(4)   0.045(3)    1.00000    Uiso O-2 
 O2  -0.0965(4)   0.2436(8)   0.3116(3)   0.045(3)    1.00000    Uiso O-2 
 O3   0.2331(4)   0.072(3)    0.4249(6)   0.045(3)    1.00000    Uiso O-2 
 O4   0.1262(8)   0.2340(9)   0.4708(6)   0.045(3)    1.00000    Uiso O-2 
 O5   0.2469(4)   0.6718(14)  0.4303(3)   0.045(3)    1.00000    Uiso O-2 
 O6  -0.1432(4)   0.5354(9)   0.3877(4)   0.045(3)    1.00000    Uiso O-2 
 O7   0.0012(3)   0.5225(9)   0.3800(4)   0.045(3)    1.00000    Uiso O-2 
 O8   0.1002(4)  -0.1008(7)   0.4320(4)   0.045(3)    1.00000    Uiso O-2 
 O9  -0.0446(5)   0.3198(10)  0.4670(3)   0.045(3)    1.00000    Uiso O-2 
 O10   0.2740(4)   0.4650(8)   0.3442(5)   0.045(3)    1.00000    Uiso O-2 
 O11   0.1187(3)   0.5466(12)  0.3282(4)   0.045(3)    1.00000    Uiso O-2 
 O12   0.0872(4)   0.1297(10)  0.3214(3)   0.045(3)    1.00000    Uiso O-2
  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_473K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.5029(3)
_cell_length_b                       6.94161(13)
_cell_length_c                       18.1610(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4194(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2009.14(6)
_cell_formula_units_Z                4
_cell_measurement_temperature        473
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab-facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          473
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.4633
_pd_proc_ls_prof_wR_factor              16.9454
_pd_proc_ls_prof_wR_expected            11.7040
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               14.8568
_pd_proc_ls_prof_cwR_factor              19.7442
_pd_proc_ls_prof_cwR_expected            13.6371
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.0962
_pd_proc_ls_prof_echi2                2.1065
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.0990
_refine_ls_number_reflns                  1692
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3667(7)   0.25000     0.0160(9)   1.00000    Uiso Gd+3
 Gd2   0.14409(20) -0.4133(4)   0.48066(19) 0.0160(9)   1.00000    Uiso Gd+3
 Gd3   0.22068(19) 0.1240(5)   0.29197(18) 0.0160(9)   1.00000    Uiso Gd+3
 K1   0.0739(2)   0.9064(5)   0.0737(3)   0.022(4)    1.00000    Uiso K+1 
 K2   0.00000     0.8227(7)   0.25000     0.022(4)    1.00000    Uiso K+1 
 P1   0.1365(3)   0.0902(6)   0.4126(2)   0.0121(19)  1.00000    Uiso P   
 P2   0.2096(3)   0.6230(7)   0.3384(3)   0.0121(19)  1.00000    Uiso P   
 P3  -0.0741(3)   0.4008(6)   0.3794(3)   0.0121(19)  1.00000    Uiso P   
 O1   0.2000(4)   0.7818(8)   0.2735(4)   0.048(3)    1.00000    Uiso O-2 
 O2  -0.0963(4)   0.2430(8)   0.3115(3)   0.048(3)    1.00000    Uiso O-2 
 O3   0.2328(4)   0.072(3)    0.4247(6)   0.048(3)    1.00000    Uiso O-2 
 O4   0.1265(8)   0.2338(9)   0.4710(6)   0.048(3)    1.00000    Uiso O-2 
 O5   0.2473(4)   0.6688(14)  0.4305(3)   0.048(3)    1.00000    Uiso O-2 
 O6  -0.1422(4)   0.5354(9)   0.3874(4)   0.048(3)    1.00000    Uiso O-2 
 O7   0.0011(3)   0.5225(9)   0.3801(4)   0.048(3)    1.00000    Uiso O-2 
 O8   0.1000(4)  -0.1004(7)   0.4319(4)   0.048(3)    1.00000    Uiso O-2 
 O9  -0.0450(5)   0.3183(10)  0.4669(3)   0.048(3)    1.00000    Uiso O-2 
 O10   0.2739(4)   0.4646(8)   0.3442(5)   0.048(3)    1.00000    Uiso O-2 
 O11   0.1189(3)   0.5471(12)  0.3281(4)   0.048(3)    1.00000    Uiso O-2 
 O12   0.0876(4)   0.1287(10)  0.3213(3)   0.048(3)    1.00000    Uiso O-2  

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#============================================================================= 
 data_K3Gd5(PO4)6_573K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.5224(3)
_cell_length_b                       6.94556(14)
_cell_length_c                       18.1938(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4216(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2016.13(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        573
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab, facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          573
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.6690
_pd_proc_ls_prof_wR_factor              17.1216
_pd_proc_ls_prof_wR_expected            11.7711
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               15.3266
_pd_proc_ls_prof_cwR_factor              20.1789
_pd_proc_ls_prof_cwR_expected            13.8730
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.1157
_pd_proc_ls_prof_echi2                2.1273
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 6.9782
_refine_ls_number_reflns                  1694
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3675(7)   0.25000     0.0181(9)   1.00000    Uiso Gd+3
 Gd2   0.14436(20) -0.4134(4)   0.48103(19) 0.0181(9)   1.00000    Uiso Gd+3
 Gd3   0.22055(19) 0.1246(5)   0.29162(18) 0.0181(9)   1.00000    Uiso Gd+3
 K1   0.0739(2)   0.9070(5)   0.0737(3)   0.029(4)    1.00000    Uiso K+1 
 K2   0.00000     0.8235(7)   0.25000     0.029(4)    1.00000    Uiso K+1 
 P1   0.1365(3)   0.0899(6)   0.4122(2)   0.0122(19)  1.00000    Uiso P   
 P2   0.2093(3)   0.6235(7)   0.3385(2)   0.0122(19)  1.00000    Uiso P   
 P3  -0.0737(3)   0.4008(6)   0.3795(3)   0.0122(19)  1.00000    Uiso P   
 O1   0.1997(4)   0.7822(8)   0.2734(4)   0.058(3)    1.00000    Uiso O-2 
 O2  -0.0959(4)   0.2435(8)   0.3116(3)   0.058(3)    1.00000    Uiso O-2 
 O3   0.2325(4)   0.074(3)    0.4244(6)   0.058(3)    1.00000    Uiso O-2 
 O4   0.1269(8)   0.2326(10)  0.4711(6)   0.058(3)    1.00000    Uiso O-2 
 O5   0.2473(4)   0.6669(14)  0.4306(3)   0.058(3)    1.00000    Uiso O-2 
 O6  -0.1415(4)   0.5369(9)   0.3867(4)   0.058(3)    1.00000    Uiso O-2 
 O7   0.0007(3)   0.5235(9)   0.3799(4)   0.058(3)    1.00000    Uiso O-2 
 O8   0.0998(4)  -0.1000(7)   0.4318(4)   0.058(3)    1.00000    Uiso O-2 
 O9  -0.0446(5)   0.3177(10)  0.4673(3)   0.058(3)    1.00000    Uiso O-2 
 O10   0.2737(4)   0.4653(8)   0.3443(5)   0.058(3)    1.00000    Uiso O-2 
 O11   0.1188(3)   0.5485(12)  0.3280(4)   0.058(3)    1.00000    Uiso O-2 
 O12   0.0876(4)   0.1282(10)  0.3210(3)   0.058(3)    1.00000    Uiso O-2  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_673K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.5399(3)
_cell_length_b                       6.94940(14)
_cell_length_c                       18.2208(4)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4236(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2022.22(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        673
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab, facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          673
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.8286
_pd_proc_ls_prof_wR_factor              17.3613
_pd_proc_ls_prof_wR_expected            11.6940
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               15.9768
_pd_proc_ls_prof_cwR_factor              20.9166
_pd_proc_ls_prof_cwR_expected            14.0887
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.2041
_pd_proc_ls_prof_echi2                2.2081
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.1351
_refine_ls_number_reflns                  1698
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3659(7)   0.25000     0.0212(10)  1.00000    Uiso Gd+3
 Gd2   0.1440(2)  -0.4136(4)   0.48103(19) 0.0212(10)  1.00000    Uiso Gd+3
 Gd3   0.22061(19) 0.1238(5)   0.29188(18) 0.0212(10)  1.00000    Uiso Gd+3
 K1   0.0740(2)   0.9072(5)   0.0737(3)   0.034(5)    1.00000    Uiso K+1 
 K2   0.00000     0.8228(7)   0.25000     0.034(5)    1.00000    Uiso K+1 
 P1   0.1367(3)   0.0889(6)   0.4126(2)   0.018(2)    1.00000    Uiso P   
 P2   0.2091(3)   0.6234(7)   0.3388(2)   0.018(2)    1.00000    Uiso P   
 P3  -0.0734(3)   0.3986(6)   0.3795(3)   0.018(2)    1.00000    Uiso P   
 O1   0.1996(4)   0.7814(8)   0.2733(4)   0.059(3)    1.00000    Uiso O-2 
 O2  -0.0959(4)   0.2426(8)   0.3114(3)   0.059(3)    1.00000    Uiso O-2 
 O3   0.2325(4)   0.075(3)    0.4246(6)   0.059(3)    1.00000    Uiso O-2 
 O4   0.1270(8)   0.2322(10)  0.4713(6)   0.059(3)    1.00000    Uiso O-2 
 O5   0.2474(4)   0.6662(14)  0.4309(3)   0.059(3)    1.00000    Uiso O-2 
 O6  -0.1406(4)   0.5374(9)   0.3861(4)   0.059(3)    1.00000    Uiso O-2 
 O7   0.0000(4)   0.5232(8)   0.3795(4)   0.059(3)    1.00000    Uiso O-2 
 O8   0.0995(4)  -0.1004(7)   0.4318(4)   0.059(3)    1.00000    Uiso O-2 
 O9  -0.0442(5)   0.3164(10)  0.4674(3)   0.059(3)    1.00000    Uiso O-2 
 O10   0.2732(4)   0.4653(8)   0.3438(5)   0.059(3)    1.00000    Uiso O-2 
 O11   0.1188(3)   0.5478(12)  0.3277(4)   0.059(3)    1.00000    Uiso O-2 
 O12   0.0879(4)   0.1261(10)  0.3214(3)   0.059(3)    1.00000    Uiso O-2 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_773K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.5617(3)
_cell_length_b                       6.95342(14)
_cell_length_c                       18.2552(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4300(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2029.62(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        773
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          773
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.7993
_pd_proc_ls_prof_wR_factor              17.3144
_pd_proc_ls_prof_wR_expected            11.7358
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               16.1549
_pd_proc_ls_prof_cwR_factor              21.0681
_pd_proc_ls_prof_cwR_expected            14.2801
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.1767
_pd_proc_ls_prof_echi2                2.1845
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.4230
_refine_ls_number_reflns                  1703
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3667(7)   0.25000     0.0229(10)  1.00000    Uiso Gd+3
 Gd2   0.1445(2)  -0.4132(4)   0.48154(19) 0.0229(10)  1.00000    Uiso Gd+3
 Gd3   0.22046(19) 0.1249(5)   0.29172(18) 0.0229(10)  1.00000    Uiso Gd+3
 K1   0.0737(2)   0.9066(5)   0.0737(3)   0.039(5)    1.00000    Uiso K+1 
 K2   0.00000     0.8242(7)   0.25000     0.039(5)    1.00000    Uiso K+1 
 P1   0.1370(3)   0.0897(6)   0.4131(2)   0.022(2)    1.00000    Uiso P   
 P2   0.2089(3)   0.6231(7)   0.3381(3)   0.022(2)    1.00000    Uiso P   
 P3  -0.0723(3)   0.3987(6)   0.3799(3)   0.022(2)    1.00000    Uiso P   
 O1   0.1994(4)   0.7826(8)   0.2732(4)   0.063(3)    1.00000    Uiso O-2 
 O2  -0.0955(4)   0.2429(8)   0.3118(3)   0.063(3)    1.00000    Uiso O-2 
 O3   0.2323(4)   0.077(3)    0.4244(6)   0.063(3)    1.00000    Uiso O-2 
 O4   0.1271(8)   0.2326(10)  0.4717(6)   0.063(3)    1.00000    Uiso O-2 
 O5   0.2474(4)   0.6638(14)  0.4303(3)   0.063(3)    1.00000    Uiso O-2 
 O6  -0.1401(4)   0.5375(9)   0.3853(4)   0.063(3)    1.00000    Uiso O-2 
 O7   0.0006(4)   0.5241(8)   0.3795(4)   0.063(3)    1.00000    Uiso O-2 
 O8   0.0996(4)  -0.0994(7)   0.4320(4)   0.063(3)    1.00000    Uiso O-2 
 O9  -0.0447(5)   0.3148(10)  0.4672(3)   0.063(3)    1.00000    Uiso O-2 
 O10   0.2734(4)   0.4659(8)   0.3439(5)   0.063(3)    1.00000    Uiso O-2 
 O11   0.1188(3)   0.5493(12)  0.3277(4)   0.063(3)    1.00000    Uiso O-2 
 O12   0.0882(4)   0.1261(10)  0.3218(3)   0.063(3)    1.00000    Uiso O-2  
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_873K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.5791(3)
_cell_length_b                       6.95665(14)
_cell_length_c                       18.2843(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4307(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2035.81(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        873
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          873
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont')
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.5390
_pd_proc_ls_prof_wR_factor              16.8489
_pd_proc_ls_prof_wR_expected            11.6342
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               16.2084
_pd_proc_ls_prof_cwR_factor              20.8804
_pd_proc_ls_prof_cwR_expected            14.4180
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.0973
_pd_proc_ls_prof_echi2                2.1085
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.0633
_refine_ls_number_reflns                  1705
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3651(7)   0.25000     0.0246(10)  1.00000    Uiso Gd+3
 Gd2   0.1447(2)  -0.4131(4)   0.48128(19) 0.0246(10)  1.00000    Uiso Gd+3
 Gd3   0.22037(19) 0.1246(5)   0.29156(18) 0.0246(10)  1.00000    Uiso Gd+3
 K1   0.0742(2)   0.9059(5)   0.0745(3)   0.043(5)    1.00000    Uiso K+1 
 K2   0.00000     0.8260(7)   0.25000     0.043(5)    1.00000    Uiso K+1 
 P1   0.1376(4)   0.0886(10)  0.4135(4)   0.019(2)    1.00000    Uiso P   
 P2   0.2084(3)   0.6237(7)   0.3387(2)   0.019(2)    1.00000    Uiso P   
 P3  -0.0715(3)   0.3966(6)   0.3807(3)   0.019(2)    1.00000    Uiso P   
 O1   0.1996(4)   0.7824(8)   0.2738(4)   0.067(3)    1.00000    Uiso O-2 
 O2  -0.0957(4)   0.2435(8)   0.3118(3)   0.067(3)    1.00000    Uiso O-2 
 O3   0.2317(5)   0.074(3)    0.4238(6)   0.067(3)    1.00000    Uiso O-2 
 O4   0.1264(8)   0.2324(10)  0.4712(7)   0.067(3)    1.00000    Uiso O-2 
 O5   0.2480(4)   0.6628(14)  0.4307(3)   0.067(3)    1.00000    Uiso O-2 
 O6  -0.1396(4)   0.5366(9)   0.3847(4)   0.067(3)    1.00000    Uiso O-2 
 O7   0.0000(4)   0.5240(8)   0.3790(4)   0.067(3)    1.00000    Uiso O-2 
 O8   0.0994(4)  -0.0985(9)   0.4323(4)   0.067(3)    1.00000    Uiso O-2 
 O9  -0.0448(5)   0.3123(10)  0.4676(3)   0.067(3)    1.00000    Uiso O-2 
 O10   0.2725(4)   0.4662(8)   0.3437(5)   0.067(3)    1.00000    Uiso O-2 
 O11   0.1184(3)   0.5496(12)  0.3269(4)   0.067(3)    1.00000    Uiso O-2 
 O12   0.0889(4)   0.1258(10)  0.3225(4)   0.067(3)    1.00000    Uiso O-2 

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_973K
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.6016(3)
_cell_length_b                       6.96099(13)
_cell_length_c                       18.3220(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4279(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2043.94(6)
_cell_formula_units_Z                4
_cell_measurement_temperature        973
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 
 
# The next five fields are character fields that describe the specimen.
 
_pd_char_colour                   white      # use ICDD colour descriptions
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          973
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont'
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.5577
_pd_proc_ls_prof_wR_factor              16.7161
_pd_proc_ls_prof_wR_expected            11.6762
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               16.5494
_pd_proc_ls_prof_cwR_factor              21.0147
_pd_proc_ls_prof_cwR_expected            14.6788
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.0496
_pd_proc_ls_prof_echi2                2.0665
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.7242
_refine_ls_number_reflns                  1716
_refine_ls_number_parameters                79
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3660(7)   0.25000     0.0255(10)  1.00000    Uiso Gd+3
 Gd2   0.1445(2)  -0.4129(4)   0.48088(19) 0.0255(10)  1.00000    Uiso Gd+3
 Gd3   0.22036(19) 0.1243(5)   0.29127(18) 0.0255(10)  1.00000    Uiso Gd+3
 K1   0.0738(2)   0.9066(5)   0.0743(3)   0.058(5)    1.00000    Uiso K+1 
 K2   0.00000     0.8257(8)   0.25000     0.058(5)    1.00000    Uiso K+1 
 P1   0.1381(3)   0.0898(7)   0.4135(2)   0.025(2)    1.00000    Uiso P   
 P2   0.2085(3)   0.6233(7)   0.3385(2)   0.025(2)    1.00000    Uiso P   
 P3  -0.0719(3)   0.3957(6)   0.3806(3)   0.025(2)    1.00000    Uiso P   
 O1   0.1992(4)   0.7826(8)   0.2736(4)   0.071(3)    1.00000    Uiso O-2 
 O2  -0.0955(4)   0.2435(8)   0.3117(3)   0.071(3)    1.00000    Uiso O-2 
 O3   0.2319(4)   0.074(3)    0.4235(6)   0.071(3)    1.00000    Uiso O-2 
 O4   0.1273(8)   0.2320(10)  0.4719(6)   0.071(3)    1.00000    Uiso O-2 
 O5   0.2481(4)   0.6618(14)  0.4305(3)   0.071(3)    1.00000    Uiso O-2 
 O6  -0.1390(4)   0.5381(9)   0.3847(4)   0.071(3)    1.00000    Uiso O-2 
 O7  -0.0012(4)   0.5234(8)   0.3790(4)   0.071(3)    1.00000    Uiso O-2 
 O8   0.0998(4)  -0.0971(7)   0.4322(4)   0.071(3)    1.00000    Uiso O-2 
 O9  -0.0448(5)   0.3122(10)  0.4676(3)   0.071(3)    1.00000    Uiso O-2 
 O10   0.2725(4)   0.4654(8)   0.3437(5)   0.071(3)    1.00000    Uiso O-2 
 O11   0.1187(3)   0.5497(12)  0.3262(4)   0.071(3)    1.00000    Uiso O-2 
 O12   0.0891(4)   0.1252(10)  0.3224(3)   0.071(3)    1.00000    Uiso O-2 
 
# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
 
#=============================================================================
 data_K3Gd5(PO4)6_1073K
 
#=============================================================================

# 4. TEXT
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
; ' X-ray diffraction studies on K3Gd5(PO4)6 between 20K to 1073 K'
;
_publ_section_title_footnote
;
;
 
#=============================================================================

 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; ?
;
_chemical_name_common             'Potassium gadolinium phosphate'
_chemical_formula_moiety          'K 3 Gd 5 P 6 O 24'
_chemical_formula_structural      K3Gd5(PO4)6
_chemical_formula_weight          1473.4
_chemical_compound_source         'Synthetic'
 
loop_
    _atom_type_symbol               
    _atom_type_scat_Cromer_Mann_a1 
    _atom_type_scat_Cromer_Mann_b1 
    _atom_type_scat_Cromer_Mann_a2 
    _atom_type_scat_Cromer_Mann_b2 
    _atom_type_scat_Cromer_Mann_a3 
    _atom_type_scat_Cromer_Mann_b3 
    _atom_type_scat_Cromer_Mann_a4 
    _atom_type_scat_Cromer_Mann_b4 
    _atom_type_scat_Cromer_Mann_c 
    _atom_type_scat_dispersion_real 
    _atom_type_scat_dispersion_imag 
    _atom_type_scat_source          
gd+3  24.34660   2.13553  20.42080   0.15552  11.87080  10.57820
       3.71490  21.70290   0.64509  -9.24200  11.94600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
k+1    7.95780  12.63310   7.49170   0.76740   6.35900  -0.00200
       1.19150  31.91280  -4.99780   0.36500   1.06600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
p      6.43450   1.90670   4.17910  27.15700   1.78000   0.52600
       1.49080  68.16450   1.11490   0.28300   0.43400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
 
#=============================================================================
 
# 6. POWDER SPECIMEN AND CRYSTAL DATA
 
_symmetry_cell_setting                Monoclinic
_symmetry_space_group_name_H-M       'C 1 2/c 1'
_symmetry_space_group_name_Hall      '-C 2yc'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y,-z+1/2'
'-x,-y,-z'
'x,-y,z+1/2'
'x+1/2,y+1/2,z'
'-x+1/2,y+1/2,-z+1/2'
'-x+1/2,-y+1/2,-z'
'x+1/2,-y+1/2,z+1/2'
 
_cell_length_a                       17.6214(3)
_cell_length_b                       6.96483(13)
_cell_length_c                       18.3532(3)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     114.4247(14)
_cell_angle_gamma                    90.00000
_cell_volume                         2050.90(7)
_cell_formula_units_Z                4
_cell_measurement_temperature        1073
_cell_special_details
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.
 

_pd_char_colour                   white       # use ICDD colour descriptions
 

#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
; ?
;
 
# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.
 
_pd_instr_location
; Lab-facility
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;
 
_diffrn_ambient_temperature          1073
_diffrn_source                  'rotating-anode X-ray tube' 
_diffrn_radiation_type           'X-ray' 
_diffrn_source_target            Cu # Put here the chemical symbol of the anode
 
_diffrn_radiation_monochromator      'curved graphite'
_diffrn_measurement_device_type      'goniometer'
_diffrn_measurement_method           'theta/theta'
_diffrn_detector_area_resol_mean     ?   # Not in version 2.0.1
_diffrn_detector                     'Scintilation counter'
_diffrn_detector_type                ?   # make or model of detector
_pd_meas_scan_method                 'step'   # options are 'step', 'cont',
_pd_meas_special_details
;  ?
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         4101
_pd_meas_2theta_range_min         8.00000
_pd_meas_2theta_range_max         90.00000
_pd_meas_2theta_range_inc         0.020000
 
#=============================================================================
 
# 8. REFINEMENT DATA
 
_refine_special_details
; ?
;
 
# Use the next field to give any special details about the fitting of the
# powder pattern.
 
_pd_proc_ls_special_details
; RIETVELD REFINEMENT
;
 
# The next three items are given as text.
 
_pd_proc_ls_profile_function      'Pseudo-Voigt'
_pd_proc_ls_background_function   'polynomial function'
_pd_proc_ls_pref_orient_corr
; ?
;
 
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard
 
_pd_proc_ls_prof_R_factor               12.5780
_pd_proc_ls_prof_wR_factor              16.9097
_pd_proc_ls_prof_wR_expected            11.5967
 
#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above
 
_pd_proc_ls_prof_cR_factor               16.8168
_pd_proc_ls_prof_cwR_factor              21.4887
_pd_proc_ls_prof_cwR_expected            14.7370
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 2.1262
_pd_proc_ls_prof_echi2                2.1457
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 7.2973
_refine_ls_number_reflns                  1717
_refine_ls_number_parameters                78
 
# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
 
_pd_proc_2theta_range_min                7.9659
_pd_proc_2theta_range_max               89.9659
_pd_proc_2theta_range_inc              0.020000
_pd_proc_wavelength                    1.540600
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
# Give appropriate details in the next two text fields.
 
_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?
 
# The following items are used to identify the programs used.
 
_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      ?
 
#=============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_occupancy
    _atom_site_adp_type              # Not in version 2.0.1
    _atom_site_type_symbol
 Gd1   0.00000     0.3669(7)   0.25000     0.0268(10)  1.00000    Uiso Gd+3
 Gd2   0.1446(2)  -0.4132(4)   0.48124(19) 0.0268(10)  1.00000    Uiso Gd+3
 Gd3   0.22057(20) 0.1245(5)   0.29128(18) 0.0268(10)  1.00000    Uiso Gd+3
 K1   0.0739(2)   0.9071(5)   0.0748(3)   0.060(5)    1.00000    Uiso K+1 
 K2   0.00000     0.8269(8)   0.25000     0.060(5)    1.00000    Uiso K+1 
 P1   0.1376(3)   0.0897(7)   0.4132(2)   0.022(2)    1.00000    Uiso P   
 P2   0.2086(3)   0.6238(7)   0.3387(2)   0.022(2)    1.00000    Uiso P   
 P3  -0.0717(3)   0.3952(6)   0.3808(3)   0.022(2)    1.00000    Uiso P   
 O1   0.1993(4)   0.7831(8)   0.2739(4)   0.075(4)    1.00000    Uiso O-2 
 O2  -0.0957(4)   0.2443(8)   0.3116(3)   0.075(4)    1.00000    Uiso O-2 
 O3   0.2307(5)   0.069(3)    0.4223(6)   0.075(4)    1.00000    Uiso O-2 
 O4   0.1277(8)   0.2311(10)  0.4723(6)   0.075(4)    1.00000    Uiso O-2 
 O5   0.2483(4)   0.6605(14)  0.4307(3)   0.075(4)    1.00000    Uiso O-2 
 O6  -0.1385(4)   0.5392(9)   0.3841(4)   0.075(4)    1.00000    Uiso O-2 
 O7  -0.0015(4)   0.5242(8)   0.3790(4)   0.075(4)    1.00000    Uiso O-2 
 O8   0.0997(4)  -0.0970(7)   0.4325(4)   0.075(4)    1.00000    Uiso O-2 
 O9  -0.0444(5)   0.3116(10)  0.4677(3)   0.075(4)    1.00000    Uiso O-2 
 O10   0.2722(4)   0.4655(8)   0.3435(5)   0.075(4)    1.00000    Uiso O-2 
 O11   0.1187(3)   0.5509(12)  0.3261(4)   0.075(4)    1.00000    Uiso O-2 
 O12   0.0893(4)   0.1257(10)  0.3222(3)   0.075(4)    1.00000    Uiso O-2 

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
                                               
#=============================================================================
 
# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
