
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 18/02/2015'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

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

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

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
 ?       # name
; ?      # footnote
;
; ?      # address
;

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

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Nb0.4 O3 Sr0.8 Ti0.48 Zr0.12'
_chemical_formula_weight                 189.2
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 4/m c m'
_symmetry_space_group_name_Hall          '-I 4;-2c'
_symmetry_Int_Tables_number              140

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -y,x,z
 4   y,-x,z
 5   -x,y,-z+1/2
 6   x,-y,-z+1/2
 7   y,x,-z+1/2
 8   -y,-x,-z+1/2
 9   -x,-y,-z
 10  x,y,-z
 11  y,-x,-z
 12  -y,x,-z
 13  x,-y,z+1/2
 14  -x,y,z+1/2
 15  -y,-x,z+1/2
 16  y,x,z+1/2
 17  x+1/2,y+1/2,z+1/2
 18  -x+1/2,-y+1/2,z+1/2
 19  -y+1/2,x+1/2,z+1/2
 20  y+1/2,-x+1/2,z+1/2
 21  -x+1/2,y+1/2,-z
 22  x+1/2,-y+1/2,-z
 23  y+1/2,x+1/2,-z
 24  -y+1/2,-x+1/2,-z
 25  -x+1/2,-y+1/2,-z+1/2
 26  x+1/2,y+1/2,-z+1/2
 27  y+1/2,-x+1/2,-z+1/2
 28  -y+1/2,x+1/2,-z+1/2
 29  x+1/2,-y+1/2,z
 30  -x+1/2,y+1/2,z
 31  -y+1/2,-x+1/2,z
 32  y+1/2,x+1/2,z

_cell_length_a                           5.5950(3)
_cell_length_b                           5.5950(3)
_cell_length_c                           7.9158(9)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             247.80(3)


_cell_formula_units_Z                    4
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            5.071
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     345

_pd_spec_size_axial                      ?
_pd_spec_size_equat                      ?
_pd_spec_size_thick                      ?
_pd_spec_mounting                        ?
_pd_spec_mount_mode                      ?
_pd_spec_shape                           ?
_pd_char_particle_morphology             ?
_pd_char_colour                          ?
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     ?

_exptl_absorpt_coefficient_mu            0.006
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
; ?
;
_pd_calibration_special_details
; ?
;

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   ?
_diffrn_radiation_wavelength             1.622
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          ?
_diffrn_detector                         ?
_diffrn_detector_type                    ?

_pd_meas_scan_method                     ?
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                1416
_pd_meas_2theta_range_min                2.801
_pd_meas_2theta_range_max                163.900
_pd_meas_2theta_range_inc                ?

_diffrn_radiation_probe                  neutron

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

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0393
_pd_proc_ls_prof_wR_factor               0.0547
_pd_proc_ls_prof_wR_expected             0.0104

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0510
_refine_ls_wR_factor_gt                  0.1227
_refine_ls_R_factor_all                  0.0528
_refine_ls_wR_factor_all                 0.1228
_refine_ls_goodness_of_fit_all           5.27
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             27
_refine_ls_number_restraints             0
_refine_ls_number_constraints            1
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.0671
_refine_ls_shift/su_mean                 0.0093
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                6.661
_pd_proc_2theta_range_max                163.45
_pd_proc_2theta_range_inc                ?
_pd_proc_wavelength                      ?

_pd_block_diffractogram_id               ?

loop_
_pd_proc_info_excluded_regions
 'from 2.798 to 6.626'
 'from 163.542 to 164.064'
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_length_neutron
 _atom_type_scat_source
 Sr    7.020 International_Tables_Vol_C
 Ti   -3.438 International_Tables_Vol_C
 Zr    7.160 International_Tables_Vol_C
 Nb    7.054 International_Tables_Vol_C
 O     5.803 International_Tables_Vol_C

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Sr Sr 0 0.5 0.25 Uiso 0.0093(4) 4 0.8 d . . .
  Ti Ti 0 0 0 Uiso 0.0093(10) 4 0.48 d . . .
  Zr Zr 0 0 0 Uiso 0.0093(10) 4 0.12 d . . .
  Nb Nb 0 0 0 Uiso 0.0093(10) 4 0.4 d . . .
  O1 O 0 0 0.25 Uiso 0.0055(6) 4 1 d . . .
  O2 O 0.2518(10) 0.7518(10) 0 Uiso 0.0181(5) 8 1 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  O2 Ti . 1_565 1.978(5) ?
  O2 Ti . 21_555 1.978(5) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Ti O2 Ti 1_565 . 21_555 179.2(3) ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
 ? ? ? ? ? ? ? ? ? ? ?


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

# 11. POWDER PROFILE

loop_
 _pd_proc_point_id
 _pd_proc_2theta_corrected
 _pd_proc_intensity_net
 _pd_calc_intensity_net
 _pd_proc_ls_weight
 ? ? ? ? ?

# 12. STRUCTURE-FACTOR LIST

loop_
 _refln_index_h
 _refln_index_k
 _refln_index_l
 _refln_F_squared_calc
 _refln_F_squared_meas
 _refln_observed_status
 _refln_d_spacing
 ? ? ? ? ? ? ?

