##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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_BK060
_journal_date_recd_electronic     1998-03-31
_journal_date_accepted     1998-05-27
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     54
_journal_issue     6
_journal_page_first     925
_journal_page_last     926
_journal_paper_category     SC
_journal_coeditor_code     BK0060
_chemical_formula_moiety     'Al177 Cr49 Ni1'
_chemical_formula_sum     'Al177 Cr49 Ni1'
_chemical_formula_weight     7382
_symmetry_cell_setting     hexagonal
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_space_group_name_Hall     '-P 6c'
_cell_length_a     17.674(3)
_cell_length_b     17.674(3)
_cell_length_c     12.516(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     3385.83
_cell_formula_units_Z     1
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_number_total     3389
_reflns_number_observed     2452
_reflns_observed_criterion     >3\s(F)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_obs     .041
_refine_ls_wR_factor_obs     ?
_refine_ls_goodness_of_fit_obs     ?
_refine_ls_number_reflns     2452
_refine_ls_number_parameters     115
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     'Hughes'
_refine_ls_shift/esd_max     .00
_refine_diff_density_max     1.7
_refine_diff_density_min     -1.1
_refine_ls_extinction_method     isotropic
_refine_ls_extinction_coef     6.0E-8(2)
_refine_ls_abs_structure_details     ?
_atom_type_scat_source     IntTabIV
_computing_structure_refinement     'CRYM'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cr1 .10866(5) .40289(5) .07749(6) .00420(10)
    Cr2 .42386(7) .14663(7) .25000 .0040(2)
    Cr3 .22396(7) .26463(8) .25000 .0046(2)
    Cr4 .18527(7) .49372(7) .25000 .0051(2)
    Cr5 .53589(7) .08028(8) .25000 .0043(2)
    Cr6 .13942(6) .00908(5) .05036(7) .00900(10)
    Cr7 .00000 .00000 .2313(4) .0004(9)
    Al1 .27634(10) .03529(10) .13523(12) .0062(3)
    Al2 .01879(13) .39011(13) .25000 .0022(3)
    Al3 .41243(10) .20513(10) .07009(13) .0068(3)
    Al4 .29496(10) .27786(10) .06803(13) .0090(3)
    Al5 .08024(10) .53822(10) .13636(13) .0074(3)
    Al6 .13073(10) .26164(10) .05933(14) .0094(3)
    Al7 .48443(10) .39688(10) .06964(13) .0069(3)
    Al8 .57614(11) .22628(11) .13670(13) .0105(3)
    Al9 .43593(10) .06077(10) .06432(12) .0067(3)
    Al10 .49875(15) .30793(15) .25000 .0071(4)
    Al11 .38147(15) .38228(14) .25000 .0071(4)
    Al12 .26831(10) .42233(10) .13648(13) .0078(3)
    Al13 .24593(10) .56425(11) .05757(14) .0110(3)
    Al14 .30951(15) .18987(15) .25000 .0076(4)
    Al15 .12278(14) .32793(14) .25000 .0036(4)
    Al16 .34776(15) .58098(15) .25000 .0070(4)
    Al17 .02892(16) .15168(16) .25000 .0118(5)
    Al18 .14114(14) .12231(14) .13675(17) .0239(5)
    Al19 .00000 .00000 .0148(5) .0094(11)
    Al20 .00000 .00000 .1767(13) .022(3)
    Ni1 .66667 .33333 .0419(4) .0053(7)
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
    Cr6 .0118(4) .0071(3) .0095(3) .0058(3) -.0039(3) -.0019(3)
    Al8 .0120(7) .0142(8) .0111(7) .0110(7) -.0009(6) -.0014(6)
    Al13 .0093(7) .0102(7) .0139(8) -.0027(6) -.0040(6) -.0040(6)
    Al18 .0199(9) .0197(9) .0199(10) .0008(8) -.0012(8) -.0021(7)
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
    Cr1 Cr4 . . 2.627(2) no
    Cr1 Al2 . . 2.622(2) no
    Cr1 Al5 . . 2.778(2) no
    Cr1 Al6 . . 2.722(2) no
    Cr1 Al12 . . 2.767(2) no
    Cr1 Al13 . . 2.676(2) no
    Cr1 Al15 . . 2.610(3) no
    Cr1 Al3 . . 2.487(2) no
    Cr1 Al4 . . 2.547(2) no
    Cr1 Al7 . . 2.479(2) no
    Cr1 Al1 . . 2.810(2) no
    Cr1 Al9 . . 2.787(2) no
    Cr2 Cr5 . . 2.760(2) no
    Cr2 Al1 . . 2.757(2) no
    Cr2 Al3 . . 2.528(2) no
    Cr2 Al8 . . 2.729(2) no
    Cr2 Al9 . . 2.841(2) no
    Cr2 Al10 . . 2.471(3) no
    Cr2 Al2 . . 2.588(3) no
    Cr3 Al4 . . 2.554(2) no
    Cr3 Al6 . . 2.885(2) no
    Cr3 Al11 . . 2.507(3) no
    Cr3 Al12 . . 2.866(2) no
    Cr3 Al14 . . 2.455(3) no
    Cr3 Al15 . . 2.540(3) no
    Cr3 Al17 . . 2.998(3) no
    Cr3 Al18 . . 2.607(3) no
    Cr4 Al2 . . 2.574(3) no
    Cr4 Al5 . . 2.747(2) no
    Cr4 Al12 . . 2.760(2) no
    Cr4 Al13 . . 2.677(2) no
    Cr4 Al15 . . 2.563(3) no
    Cr4 Al16 . . 2.489(3) no
    Cr4 Al16 . . 2.489(3) no
    Cr5 Al8 . . 2.709(2) no
    Cr5 Al9 . . 2.834(2) no
    Cr5 Al7 . . 2.524(2) no
    Cr5 Al10 . . 2.458(3) no
    Cr5 Al11 . . 2.494(3) no
    Cr5 Al2 . . 2.536(3) no
    Cr5 Al5 . . 2.839(2) no
    Cr6 Al1 . . 2.466(2) no
    Cr6 Al18 . . 2.261(3) no
    Cr6 Al19 . . 2.429(7) no
    Cr6 Al20 . . 2.864(17) no
    Cr6 Al17 . . 2.566(3) no
    Cr6 Cr6 . . 2.7000(10)
                         no
    Cr6 Al6 . . 2.557(2) no
    Cr6 Al18 . . 2.381(3) no
    Cr6 Al19 . . 2.523(7) no
    Cr6 Al6 . . 2.402(2) no
    Cr6 Al18 . . 2.935(3) no
    Cr7 Al17 . . 2.476(6) no
    Cr7 Al18 . . 2.627(5) no
    Cr7 Al19 . . 2.710(8) no
    Cr7 Al20 . . 0.683(17) no
    Cr7 Cr7 . . 0.468(7) no
    Cr7 Al18 . . 2.869(5) no
    Cr7 Al20 . . 1.151(17) no
    Al1 Al3 . . 2.871(2) no
    Al1 Al9 . . 2.770(2) no
    Al1 Al14 . . 2.876(3) no
    Al1 Al1 . . 2.873(2) no
    Al1 Al2 . . 2.720(3) no
    Al1 Al15 . . 2.817(3) no
    Al1 Al17 . . 2.764(3) no
    Al1 Al4 . . 2.712(2) no
    Al1 Al6 . . 2.928(3) no
    Al2 Al5 . . 2.686(3) no
    Al2 Al15 . . 2.570(3) no
    Al2 Al9 . . 2.660(3) no
    Al2 Al4 . . 2.938(2) no
    Al3 Al7 . . 2.965(2) no
    Al3 Al8 . . 2.850(3) no
    Al3 Al9 . . 2.783(2) no
    Al3 Al10 . . 2.816(3) no
    Al3 Al14 . . 2.822(3) no
    Al3 Al6 . . 2.820(2) no
    Al3 Al12 . . 2.773(2) no
    Al3 Al13 . . 2.896(2) no
    Al4 Al6 . . 2.773(3) no
    Al4 Al7 . . 2.932(2) no
    Al4 Al11 . . 2.848(3) no
    Al4 Al12 . . 2.946(2) no
    Al4 Al14 . . 2.841(3) no
    Al4 Al18 . . 2.866(3) no
    Al4 Al6 . . 2.847(3) no
    Al4 Al9 . . 2.932(2) no
    Al5 Al13 . . 2.901(3) no
    Al5 Al5 . . 2.845(2) no
    Al5 Al11 . . 2.829(3) no
    Al5 Al16 . . 2.819(3) no
    Al5 Al7 . . 2.773(2) no
    Al5 Al9 . . 2.854(2) no
    Al5 Al7 . . 2.909(2) no
    Al5 Al12 . . 2.989(2) no
    Al6 Al12 . . 2.829(3) no
    Al6 Al15 . . 2.693(3) no
    Al6 Al18 . . 2.737(3) no
    Al7 Al10 . . 2.834(3) no
    Al7 Al11 . . 2.829(3) no
    Al7 Al13 . . 2.900(2) no
    Al7 Al9 . . 2.890(2) no
    Al7 Al8 . . 2.848(3) no
    Al7 Al9 . . 2.750(2) no
    Al8 Al9 . . 2.876(2) no
    Al8 Al10 . . 2.817(3) no
    Al8 Ni1 . . 2.126(5) no
    Al8 Al8 . . 2.836(3) no
    Al8 Al10 . . 2.808(3) no
    Al8 Al13 . . 2.991(3) no
    Al8 Al13 . . 2.977(3) no
    Al10 Al11 . . 2.957(4) no
    Al10 Al14 . . 2.926(4) no
    Al11 Al12 . . 2.817(3) no
    Al11 Al14 . . 2.976(4) no
    Al12 Al13 . . 2.901(3) no
    Al12 Al15 . . 2.670(3) no
    Al12 Al16 . . 2.813(3) no
    Al12 Al12 . . 2.842(2) no
    Al13 Al16 . . 2.932(3) no
    Al13 Al16 . . 2.936(3) no
    Al13 Ni1 . . 2.101(5) no
    Al13 Al13 . . 2.933(3) no
    Al14 Al18 . . 2.956(3) no
    Al15 Al17 . . 2.700(4) no
    Al16 Al16 . . 2.869(4) no
    Al17 Al18 . . 2.691(4) no
    Al17 Al20 . . 2.630(17) no
    Al17 Al18 . . 2.897(4) no
    Al18 Al19 . . 2.799(7) no
    Al18 Al20 . . 2.399(17) no
    Al18 Al18 . . 2.835(3) no
    Al19 Al20 . . 2.027(18) no
    Al19 Al19 . . 0.371(9) no
    Al19 Al20 . . 2.398(18) no
    Al20 Al20 . . 1.83(2)   no