##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section A. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_I
_audit_creation_method     from_xtal_archive_file_using_CIFIO
_chemical_name_systematic     ?
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     SrTiO3
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     ?
_chemical_melting_point     ?
_symmetry_cell_setting     cubic
_symmetry_space_group_name_H-M     p_m_-3_m
_symmetry_space_group_name_Hall     -p_4_2_3
loop_
    _symmetry_equiv_pos_as_xyz
    +x,+y,+z
    +x,-y,-z
    -x,-y,+z
    -x,+y,-z
    -y,+x,+z
    +y,+x,-z
    +y,-x,+z
    -y,-x,-z
    +y,+z,+x
    -y,-z,+x
    +y,-z,-x
    -y,+z,-x
    -z,+y,+x
    -z,-y,-x
    +z,-y,+x
    +z,+y,-x
    +z,+x,+y
    -z,+x,-y
    -z,-x,+y
    +z,-x,-y
    -x,-z,-y
    -x,+z,+y
    +x,-z,+y
    +x,+z,-y
    -x,-y,-z
    -x,+y,+z
    +x,+y,-z
    +x,-y,+z
    +y,-x,-z
    -y,-x,+z
    -y,+x,-z
    +y,+x,+z
    -y,-z,-x
    +y,+z,-x
    -y,+z,+x
    +y,-z,+x
    +z,-y,-x
    +z,+y,+x
    -z,+y,-x
    -z,-y,+x
    -z,-x,-y
    +z,-x,+y
    +z,+x,-y
    -z,+x,+y
    +x,+z,+y
    +x,-z,-y
    -x,+z,-y
    -x,-z,+y
_cell_length_a     3.9053
_cell_length_b     3.9053
_cell_length_c     3.9053
_cell_angle_alpha     90.000
_cell_angle_beta     90.000
_cell_angle_gamma     90.000
_cell_volume     59.561
_cell_formula_units_Z     ?
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293
_cell_special_details
;
 ?
;
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_density_diffrn     5.116
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'gamma-radiation (316.5 keV)'
_diffrn_radiation_wavelength     ?
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device     ?
_diffrn_measurement_method     ?
_diffrn_reflns_number     776
_diffrn_reflns_av_R_equivalents     .012
_diffrn_reflns_av_sigmaI/netI     .008
_diffrn_reflns_theta_min     .29
_diffrn_reflns_theta_max     3.86
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -2
_diffrn_reflns_limit_l_max     8
_diffrn_reflns_reduction_process     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    ? ? ?
_refine_special_details     ?
_reflns_number_total     174
_reflns_number_observed     174
_reflns_observed_criterion     refl_observed_if_Fsqd_>_.000_sigma(Fsqd)
_refine_ls_structure_factor_coef     ?
_refine_ls_matrix_type     ?
_refine_ls_R_factor_all     ?
_refine_ls_R_factor_obs     ?
_refine_ls_wR_factor_all     ?
_refine_ls_wR_factor_obs     ?
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_obs     ?
_refine_ls_number_reflns     ?
_refine_ls_number_parameters     ?
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     ?
_atom_sites_solution_hydrogens     ?
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/esd_max     ?
_refine_ls_shift/esd_mean     ?
_refine_diff_density_max     ?
_refine_diff_density_min     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
_refine_ls_extinction_expression     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    sr ? ? ? Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    ti ? ? ? Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
    o ? ? ? Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     xtal_ADDREF_SORTRF
_computing_structure_solution     xtal
_computing_structure_refinement     xtal
_computing_molecular_graphics     xtal
_computing_publication_material     xtal_CIFIO
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
    ti .50000 .50000 .50000 .00395 Uiso ? ?
    sr .00000 .00000 .00000 .00578 Uiso ? ?
    o .50000 .50000 .00000 .00732 Uani ? ?
loop_
    _atom_site_aniso_label
    _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
    o .00932 .00932 .00333 .00000 .00000 .00000
_geom_special_details     ?
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
    ? ? ? ? ? ?
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    ? ? ? ? ? ?
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
    ? ? ? ? ? ? ? ?
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
    ? ? ? ? ? ? ? ? ? ?
data_global
_journal_date_recd_electronic     2005-02-24
_journal_date_accepted     2005-04-26
_journal_name_full     'Acta Crystallographica, Section A'
_journal_year     2005
_journal_volume     61
_journal_issue      4
_journal_page_first     411
_journal_page_last     417
_publ_contact_author
;
Wolfgang Jauch
Hahn-Meitner-Institut
Dept. SF1
Glienicker Str. 100
D-14109 Berlin
Germany
;
_publ_contact_author_email     ?
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
 Electron density distribution in cubic SrTiO3:
                             a comparative gamma-ray diffraction study
;
loop_
    _publ_author_name
    _publ_author_address
    '? surname, initials'
;    ? institute
     ? department
     ? address
     ? city
     ? country
;
