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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and 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 is obtainable 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/  #
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#            Copyright International Union of Crystallography                #
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data_LiBaSb
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     LiBaSb
_chemical_formula_sum     'Ba Li Sb'
_chemical_formula_weight     266.03
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_space_group_name_Hall     '-P 6c 2cc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    '-x, -y, z+1/2'
    'x-y, x, z+1/2'
    'y, -x+y, z+1/2'
    '-y, -x, z'
    '-x+y, y, z'
    '-x, -x+y, z+1/2'
    'y, x, z+1/2'
    'x, x-y, z'
    'x-y, -y, z+1/2'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    'x, y, -z-1/2'
    '-x+y, -x, -z-1/2'
    '-y, x-y, -z-1/2'
    'y, x, -z'
    'x-y, -y, -z'
    'x, x-y, -z-1/2'
    '-y, -x, -z-1/2'
    '-x, -x+y, -z'
    '-x+y, y, -z-1/2'
_cell_length_a     4.8982(10)
_cell_length_b     4.8982(10)
_cell_length_c     9.014(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     187.29(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9.62
_cell_measurement_theta_max     19.52
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'roughly spherical'
_exptl_crystal_colour     'metallic light grey'
_exptl_crystal_size_max      .070
_exptl_crystal_size_mid      .062
_exptl_crystal_size_min      .045
_exptl_crystal_density_diffrn     4.717
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     220
_exptl_absorpt_coefficient_mu     17.377
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_correction_T_min      .4393
_exptl_absorpt_correction_T_max      .5408
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius CAD 4 diffractometer'
_diffrn_measurement_method     ω-θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     552
_diffrn_reflns_av_R_equivalents      .0409
_diffrn_reflns_av_sigmaI/netI      .0222
_diffrn_reflns_theta_min     4.52
_diffrn_reflns_theta_max     29.79
_diffrn_reflns_theta_full     29.79
_diffrn_measured_fraction_theta_max      .930
_diffrn_measured_fraction_theta_full      .930
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -6
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     12
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     128
_reflns_number_gt     123
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0235
_refine_ls_R_factor_gt      .0219
_refine_ls_wR_factor_ref      .0546
_refine_ls_goodness_of_fit_ref     1.083
_refine_ls_restrained_S_all     1.083
_refine_ls_number_reflns     128
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_shift/su_max      .009
_refine_ls_shift/su_mean      .004
_refine_diff_density_max      .437
_refine_diff_density_min      -.744
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef      .083(8)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Ba' 'Ba'  -.3244 2.2819
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Li' 'Li'  -.0003  .0001
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Sb' 'Sb'  -.5866 1.5461
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 software, (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 software, (Enraf-Nonius, 1989)'
_computing_data_reduction     'local program'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP, (Farrugia, 1997)'
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Ba  .0000  .0000  .0000  .0110(3) Uani d S 1 . . Ba
    Sb  .6667  .3333  .2500  .0098(3) Uani d S 1 . . Sb
    Li  .3333  .6667  .2500  .031(9) Uiso d S 1 . . Li
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
    Ba  .0100(4)  .0100(4)  .0132(4)  .00498(18)  .000  .000
    Sb  .0058(4)  .0058(4)  .0179(5)  .00288(18)  .000  .000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal99 symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ba Li 13_565 3.6160(7) no
    Ba Sb 13_655 3.6160(7) no
    Ba Li 1_545 3.6160(7) no
    Ba Sb 1_455 3.6160(7) no
    Ba Sb . 3.6160(7) yes
    Ba Li 13 3.6160(7) no
    Ba Li . 3.6160(7) yes
    Ba Sb 13 3.6160(7) no
    Ba Li 1_445 3.6160(7) no
    Ba Sb 1_445 3.6160(7) no
    Ba Li 13_665 3.6160(7) no
    Ba Sb 13_665 3.6160(7) no
    Sb Li 1_655 2.8280(6) no
    Sb Li 1_545 2.8280(6) no
    Sb Li . 2.8280(6) yes
    Sb Ba 4_655 3.6160(7) no
    Sb Ba 1_655 3.6160(7) no
    Sb Ba 4_665 3.6160(7) no
    Sb Ba 4 3.6160(7) no
    Sb Ba 1_665 3.6160(7) no
    Sb Li 13_666 4.5069(17) no
    Sb Li 13_665 4.5069(17) no
    Sb Sb 1_665 4.8982(10) no
    Li Sb 1_565 2.8280(6) no
    Li Sb 1_455 2.8280(6) no
    Li Ba 4_565 3.6160(7) no
    Li Ba 1_565 3.6160(7) no
    Li Ba 4_665 3.6160(7) no
    Li Ba 4 3.6160(7) no
    Li Ba 1_665 3.6160(7) no
    Li Sb 13_666 4.5069(17) no
    Li Sb 13_665 4.5069(17) no
    Li Li 1_665 4.8982(10) no
data_LIBASB
_journal_date_recd_electronic     2001-01-10
_journal_date_accepted     2001-01-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue      3
_journal_page_first     i17
_journal_page_last     i18
_journal_paper_category     EI
_publ_contact_author_name     'L. Monconduit'
_publ_contact_author_address
;
Laboratoire des Agregats Moleculaires et Materiaux Inorganiques
UMR 5072 CC15
Universite de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eugène Bataillon
34095 Montpellier CEDEX 5
France
;
_publ_contact_author_email     moncondu@univ-montp2.fr
_publ_contact_author_phone     '(33) 04 67 14 48 97'
_publ_section_title
;
A new ternary antimonide phase, LiBaSb
;
loop_
    _publ_author_name
    _publ_author_address
    'Monconduit, Laure'
;
Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques
UMR 5072 CC15
Université de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eugène Bataillon
34095 Montpellier CEDEX 5
France
;
    'Belin, Claude'
;
Laboratoire des Agrégats Moléculaires et Matériaux Inorganiques
UMR 5072 CC15
Université de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eugène Bataillon
34095 Montpellier CEDEX 5
France
;
_exptl_absorpt_process_details
;
the absorption effects have been corrected using the numerical procedure
provided by SHELX 76 program (Sheldrick, 1976)
;
