data_2002931
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     925
_journal_page_last     926
_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
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)