##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Journal  #
# of Applied Crystallography. 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):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
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data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2004-02-21
_journal_date_accepted     2004-06-14
_journal_name_full     'Journal of Applied Crystallography'
_journal_year     2004
_journal_volume     37
_journal_issue      5
_journal_page_first     698
_journal_page_last     702
_journal_paper_category     FA
_publ_contact_author_name     'Dr Hiroshi Yamada'
_publ_contact_author_address
;
    Multi-functional Materials Technology Group
    National Institute of Advanced Industrial Science and Technology
    807-1 Shuku, Tosu City, Saga, 841-0052
    Japan
;
_publ_contact_author_email     hiro-yamada@aist.go.jp
_publ_contact_author_fax     '+81-942-81-3696'
_publ_contact_author_phone     '+81-942-81-3666'
_publ_section_title
;
Observation of Orientational Disorder in Hexagonal Stuffed Tridymite
Sr~0.864~Eu~0.136~Al₂O₄ by Maximum Entropy Method
;
loop_
    _publ_author_name
    _publ_author_address
    'Chao-Nan, Xu'
;       Multi-functional Materials Technology Group
        National Institute of Advanced Industrial Science and Technology
        807-1, Shuku, Tosu City, Saga 841-0052
        Japan
;
    'Wen-Sheng Shi'
;      Department of Chemistry
       The University of North Carolina at Chapel Hill
       Chapel Hill, NC27599-3290
       USA
;
_publ_section_synopsis
;  ?
;
data_SEAO
_chemical_name_systematic
;
strontium europium aluminate
;
_chemical_name_common     'strontium europium aluminate'
_chemical_formula_moiety     'Al2 Eu0.136 O4 Sr0.864'
_chemical_formula_sum     'Al2 Eu0.136 O4 Sr0.864'
_chemical_formula_structural     '(Sr0.864 Eu0.136 O) (Al2O3)'
_chemical_formula_analytical     'Sr0.864(3) Eu0.136 Al2 O4'
_chemical_formula_weight     214.3309
_chemical_melting_point     ?
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'P 63 2 2'
_symmetry_space_group_name_Hall     'P6c 2c'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -y,x-y,z
    3 -x+y,-x,z
    4 -x,-y,z+1/2
    5 y,-x+y,z+1/2
    6 x-y,x,z+1/2
    7 y,x,-z
    8 x-y,-y,-z
    9 -x,-x+y,-z
    10 -y,-x,-z+1/2
    11 -x+y,y,-z+1/2
    12 x,x-y,-z+1/2
_cell_length_a     5.11635(10)
_cell_length_b     5.11635(10)
_cell_length_c     8.3673(2)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     120.0
_cell_volume     189.689(6)
_cell_formula_units_Z     2
_cell_measurement_temperature     297
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     3.73
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     198
_exptl_absorpt_coefficient_mu     4.8
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     297
_diffrn_radiation_type     ?
_diffrn_radiation_wavelength     0.77571
_diffrn_radiation_monochromator     'Si(111) double-crystal monochrometor'
_diffrn_measurement_device_type     ?
_refine_special_details
; ?
;
_refine_ls_structure_factor_coef     Inet
_refine_ls_matrix_type     ?
_refine_ls_R_factor_all     ?
_refine_ls_goodness_of_fit_all     1.80
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     28
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     1
_refine_ls_hydrogen_treatment     none
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Sr Sr -4.473 .539 'Lawrence Livermore National Laboratory homepage'
    Eu Eu -0.068 4.306 'Lawrence Livermore National Laboratory homepage'
    Al Al 0.077 .063 'Lawrence Livermore National Laboratory homepage'
    O O 0.014 .008 'Lawrence Livermore National Laboratory homepage'
_computing_data_collection     ?
_computing_cell_refinement     'PowderX (Dong, 1999) developed by C. Dong'
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement
                        'RIETAN-2000 (Izumi et al., 2000) developed by F. Izumi'
_computing_molecular_graphics
                   'VENUS (Izumi & Dilanian, 2002) developed by F. Izumi et al.'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_thermal_displace_type
    _atom_site_occupancy
    _atom_site_type_symbol
    Sr 0 0 0.25 Biso 0.864(3) Sr
    Eu 0 0 0.25 Biso 0.136 Eu
    Al 0.33333 0.66667 0.94731 Biso 1.0 Al
    O1 0.4074(6) 0.81477 0.75 Biso 0.333 O
    O2 0.36026(6) 0.0012(9) 0.0435(4) Biso 0.500 O
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
    _atom_site_aniso_type_symbol
    ? ? ? ? ? ? ? ?
_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_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
    ? ? ? ? ? ? ? ?
