##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. 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 2.4.    #
#                                                                            #
# 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                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################

data_BA3CASB2O9
_audit_creation_method     "from EXP file using GSAS2CIF"
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-11-08
_journal_date_accepted     2008-02-22
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     154
_journal_page_last     159
_journal_paper_category     FA
_journal_coeditor_code     KD5019
_publ_contact_author_name     ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email     ?
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
?
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    ?
; ?
;
; ?
;
_publ_section_synopsis     .
_chemical_name_systematic
; ?
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     "Ba3 Ca O9 Sb2"
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     839.56
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     C2/c
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 +x,+y,+z
    2 -x,+y,-z+1/2
    -1 -x,-y,-z
    -2 +x,-y,+z+1/2
    101 +x+1/2,+y+1/2,+z
    102 -x+1/2,+y+1/2,-z+1/2
    -101 -x+1/2,-y+1/2,-z
    -102 +x+1/2,-y+1/2,+z+1/2
_cell_length_a     5.99898(7)
_cell_length_b     10.37797(19)
_cell_length_c     14.8658(3)
_cell_angle_alpha     90.0
_cell_angle_beta     91.384(2)
_cell_angle_gamma     90.0
_cell_volume     925.23(3)
_cell_formula_units_Z     4
_cell_measurement_temperature     298
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     ?
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 2
 Surface roughness abs. correction (Pitschke, et al.)
Terms =     0.68087E-01    0.35062E-01
Correction is refined.
;
_exptl_absorpt_correction_T_min     0.56101
_exptl_absorpt_correction_T_max     0.94850
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     298
_diffrn_radiation_type     synchrotron
_diffrn_radiation_wavelength     1.182279
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     ?
_refine_special_details
; ?
;
_reflns_number_total     375
_refine_ls_matrix_type     full
_refine_ls_goodness_of_fit_all     1.96
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     0.05
_refine_ls_shift/su_mean     0.01
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba -0.023 5.520 International_Tables_Vol_C
    Ca 0.371 0.807 International_Tables_Vol_C
    Sb 0.075 3.813 International_Tables_Vol_C
    O 0.032 0.019 International_Tables_Vol_C
_computing_data_collection     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     GSAS
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _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_occupancy
    Ba Ba1 0.0 -0.0031(5) 0.25 0.0080(9) Uiso 1.0
    Ba Ba2 0.0095(2)   0.3327(3)   0.09303(9) 0.0221(9) Uiso 1.0
    Ca Ca1 0.0 0.0 0.0 0.0160(9) Uiso 1.0
    Sb Sb1 -0.0124(2)   0.3370(4) 0.84609(8) 0.0160(9) Uiso 1.0
    O O1 0.0 0.511(3)   0.25 0.013(2)   Uiso 1.0
    O O2 0.300(3)   0.236(2)   0.2415(8) 0.013(2)   Uiso 1.0
    O O3 0.031(3)   0.809(2)   0.0875(11) 0.013(2)   Uiso 1.0
    O O4 0.323(3)   0.0646(18) 0.0777(9) 0.013(2)   Uiso 1.0
    O O5 0.768(3)   0.074(2)   0.1008(10) 0.013(2)   Uiso 1.0
_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
    ? ? ? ? ? ? ? ?
data_BA3SRSB2O9
_audit_creation_method     "from EXP file using GSAS2CIF"
_journal_data_validation_number     ?
_journal_date_recd_electronic     2007-11-08
_journal_date_accepted     2008-02-22
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     154
_journal_page_last     159
_journal_paper_category     FA
_journal_coeditor_code     KD5019
_publ_contact_author_name     ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email     ?
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    ?
; ?
;
; ?
;
_publ_section_synopsis
;  ?
;
_chemical_name_systematic
; ?
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     "Ba3 O9 Sb2 Sr"
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     887.10
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     "P -1"
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 +x,+y,+z
    -1 -x,-y,-z
_cell_length_a     6.08467(15)
_cell_length_b     6.08608(15)
_cell_length_c     15.1934(3)
_cell_angle_alpha     89.175(2)
_cell_angle_beta     88.485(2)
_cell_angle_gamma     119.7431(11)
_cell_volume     488.099(19)
_cell_formula_units_Z     2
_cell_measurement_temperature     298
_cell_special_details
; ?
;
_exptl_crystal_density_diffrn     ?
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     0.00233
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.0000
Correction is not refined.
;
_exptl_absorpt_correction_T_min     0.08137
_exptl_absorpt_correction_T_max     0.18956
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     298
_diffrn_radiation_type     neutron
_diffrn_radiation_wavelength     1.597248
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     ?
_refine_special_details
; ?
;
_reflns_number_total     1906
_refine_ls_matrix_type     full
_refine_ls_goodness_of_fit_all     0.40
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     76
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     0.04
_refine_ls_shift/su_mean     0.01
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_scat_source
    Ba International_Tables_Vol_C
    O International_Tables_Vol_C
    Sb International_Tables_Vol_C
    Sr International_Tables_Vol_C
_computing_data_collection     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     GSAS
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_type_symbol
    _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_occupancy
    Ba Ba1 0.9851(17) 0.0034(18) 0.7502(7) 0.0267(14) Uiso 1.0
    Ba Ba2 0.3469(15) 0.6798(17) 0.9008(6) 0.0268(17) Uiso 1.0
    Ba Ba3 0.3194(15) 0.6562(14) 0.5962(5) 0.0204(14) Uiso 1.0
    O O1 0.5313(13) 0.4866(13) 0.7518(6) 0.0286(14) Uiso 1.0
    O O2 0.5176(14) 0.0477(13) 0.7644(5) 0.0258(14) Uiso 1.0
    O O3 0.8774(14) 0.2159(15) 0.8982(5) 0.0321(17) Uiso 1.0
    O O4 0.4256(13) 0.2380(14) 0.9308(5) 0.0283(16) Uiso 1.0
    O O5 0.8926(14) 0.6939(14) 0.8898(6) 0.0293(15) Uiso 1.0
    O O6 0.9526(12) 0.4688(13) 0.7325(5) 0.0221(13) Uiso 1.0
    O O7 0.7512(13) 0.1069(14) 0.5942(5) 0.0261(15) Uiso 1.0
    O O8 0.7823(15) 0.5850(14) 0.5730(6) 0.0322(17) Uiso 1.0
    O O9 0.3062(13) 0.1462(14) 0.6116(5) 0.0267(15) Uiso 1.0
    Sb Sb1 0.3089(13) 0.6474(14) 0.1562(5) 0.0186(11) Uiso 1.0
    Sb Sb2 0.3616(14) 0.6910(14) 0.3422(5) 0.0176(11) Uiso 1.0
    Sr Sr1 0.0 0.0 0.0 0.0219(15) Uiso 1.0
    Sr Sr2 0.0 0.0 0.5 0.0131(12) Uiso 1.0
_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
    ? ? ? ? ? ? ? ?
