#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006645.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006645
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1531
_journal_page_last  1533
_publ_section_title
;
A New Hexagonal \k Phase of Al--Cr--Ni
;
loop_
_publ_author_name
  'Sato, A.'
  'Yamamoto, A.'
  'Li, X. Z.'
  'Hiraga, K.'
  'Haibach, T.'
  'Steurer, W.'
_chemical_formula_sum  'Al14.4 Cr3.4 Ni1.1'
_chemical_formula_weight  629.9
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63'
_symmetry_space_group_name_Hall  'P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
_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  12
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  3.71
_refine_ls_R_factor_obs  .052
_refine_ls_wR_factor_obs  .057
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
  Cr1/Ni  .5971(3)  -.2950(3)  .4030  .0070(10)
  .52(8)
  Cr2/Ni  .57605(9)  -.14667(9)  .7310(5)  .0035(4)  .73(3)
  Cr3/Ni  .5970(3)  -.2935(3)  .0582(2)  .0000(10)
  .96(7)
  Cr4/Ni  .77596(9)  -.26468(9)  .7307(5)  .0026(4)  .86(3)
  Cr5/Ni  .50617(9)  -.30851(9)  .2312(5)  .0040(4)  .79(3)
  Cr6/Ni  .54441(9)  -.53592(9)  .2317(5)  .0029(4)  .80(3)
  Cr7/Ni  .0082(3)  -.1298(3)  .5318(4)  .0070(9) 1.000(7)
  Cr8/Ni  .8691(3)  -.1407(3)  .4313(4)  .0066(9)  .69(5)
  Al1/Cr  .7599(5)  -.2758(5)  .3464(6)  .005(2)  .930(10)
  Al2/Cr  .6100(2)  -.3712(2)  .2295(8)  .0022(7)  .941(8)
  Al3/Cr  .5886(4)  -.2045(4)  .5510(6)  -.001(2) 1.00(2)
  Al4/Cr  .7073(5)  -.2755(5)  .5494(6)  .006(2)  .960(10)
  Al5/Cr  .4609(5)  -.4590(4)  .3460(7)  .002(2)  .940(10)
  Al6  .7375(5)  -.1307(5)  .4245(7)  .007(2) 1
  Al7  .5157(5)  -.3966(5)  .5501(7)  .003(2) 1
  Al8  .4265(5)  -.2227(5)  .6204(7)  .013(2) 1
  Al9  .4632(6)  -.4565(6)  .1193(8)  .010(2) 1
  Al10/Cr  .6508(4)  -.5781(4)  .3466(6)  .0040(10)
  .940(10)
  Al11  .6251(5)  -.4352(5)  .4177(6)  .004(2) 1
  Al12  .4988(2)  -.6921(2)  .2310(10)
  .0046(6) 1
  Al13  .7021(5)  -.2806(5)  .9133(6)  .008(2) 1
  Al14  .6241(5)  -.4367(5)  .0463(7)  .004(2) 1
  Al15/Cr  .3814(2)  -.6179(2)  .2330(9)  .0065(8)  .958(8)
  Al16/Cr  .5762(5)  -.1543(5)  .3457(7)  .005(2)  .960(10)
  Al17  .5789(5)  -.1539(5)  .1188(7)  .006(2) 1
  Al18  .4335(5)  -.3192(5)  .4274(7)  .008(2) 1
  Al19  .6907(2)  -.1897(2)  .7311(8)  .0041(5) 1
  Al20/Cr  .8773(2)  -.3280(2)  .7324(8)  .0043(7)  .939(8)
  Al21  .4191(2)  -.2331(2)  .2272(7)  .0031(7) 1
  Al22  .4380(5)  -.3174(5)  .0423(6)  .006(2) 1
  Al23  .5152(5)  -.3974(5)  .9112(7)  .004(2) 1
  Al24  .8704(5)  -.2610(5)  .5433(7)  .006(2) 1
  Al25/Ni  .00000  .00000  .4678(7)  .009(2)  .95(2)
  Al26/Cr  .00000  .00000  .2113(5)  .012(2)  .84(2)
  Al27  .9712(2)  -.1514(2)  .7300(10)
  .0078(6) 1
  Al28/Cr  .5866(5)  -.2055(5)  .9102(7)  .012(2)  .95(2)
  Al29  .9879(4)  -.1380(4)  .3457(6)  .0100(10)
  1
  Al30  .1177(5)  -.0270(5)  .6196(7)  .022(2) 1
  Al31  .0347(6)  -.2425(6)  .6169(7)  .008(2) 1
  Al32/Ni  .66667  -.66667  .4403(5)  .0060(10)
  .78(3)
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 Cr5 . . 2.623(6) ?
  Cr1 Al1 . . 2.810(10)
  ?
  Cr1 Al2 . . 2.625(9) ?
  Cr1 Al3 . . 2.501(9) ?
  Cr1 Al4 . . 2.568(9) ?
  Cr1 Al5 . . 2.780(7) ?
  Cr1 Al6 . . 2.731(7) ?
  Cr1 Al7 . . 2.470(8) ?
  Cr1 Al11 . . 2.760(10)
  ?
  Cr1 Al16 . . 2.790(10)
  ?
  Cr1 Al18 . . 2.720(10)
  ?
  Cr2 Al3 . . 2.530(10)
  ?
  Cr2 Al8 . . 2.675(9) ?
  Cr2 Al19 . . 2.495(4) ?
  Cr2 Al28 . . 2.520(10)
  ?
  Cr3 Cr5 . . 2.628(6) ?
  Cr3 Al2 . . 2.618(9) ?
  Cr3 Al9 . . 2.769(8) ?
  Cr3 Al14 . . 2.810(10)
  ?
  Cr3 Al17 . . 2.750(10)
  ?
  Cr3 Al22 . . 2.630(10)
  ?
  Cr4 Al4 . . 2.535(9) ?
  Cr4 Al13 . . 2.580(10)
  ?
  Cr4 Al19 . . 2.454(4) ?
  Cr4 Al20 . . 2.543(4) ?
  Cr5 Al2 . . 2.576(4) ?
  Cr5 Al5 . . 2.766(9) ?
  Cr5 Al9 . . 2.720(10)
  ?
  Cr5 Al16 . . 2.765(9) ?
  Cr5 Al17 . . 2.754(9) ?
  Cr5 Al18 . . 2.730(10)
  ?
  Cr5 Al21 . . 2.489(4) ?
  Cr5 Al22 . . 2.620(10)
  ?
  Cr6 Al2 . . 2.538(3) ?
  Cr6 Al10 . . 2.750(9) ?
  Cr6 Al12 . . 2.458(4) ?
  Cr6 Al14 . . 2.820(10)
  ?
  Cr6 Al15 . . 2.496(3) ?
  Cr7 Al25 . . 2.501(6) ?
  Cr7 Al30 . . 2.177(8) ?
  Cr7 Al31 . . 2.500(10)
  ?
  Cr8 Al1 . . 2.438(8) ?
  Cr8 Al6 . . 2.420(10)
  ?
  Cr8 Al24 . . 2.560(10)
  ?
  Cr8 Al29 . . 2.337(9) ?
  Al1 Al2 . . 2.745(9) ?
  Al1 Al4 . . 2.710(10)
  ?
  Al1 Al11 . . 2.774(9) ?
  Al2 Al5 . . 2.719(9) ?
  Al2 Al9 . . 2.650(10)
  ?
  Al2 Al11 . . 2.680(10)
  ?
  Al2 Al14 . . 2.640(10)
  ?
  Al3 Al6 . . 2.770(10)
  ?
  Al3 Al16 . . 2.760(10)
  ?
  Al3 Al19 . . 2.820(10)
  ?
  Al4 Al6 . . 2.810(10)
  ?
  Al4 Al19 . . 2.830(10)
  ?
  Al4 Al24 . . 2.770(10)
  ?
  Al5 Al7 . . 2.760(10)
  ?
  Al5 Al15 . . 2.814(9) ?
  Al10 Al12 . . 2.818(9) ?
  Al10 Al32 . . 2.084(9) ?
  Al16 Al21 . . 2.825(9) ?
  Al17 Al21 . . 2.800(10)
  ?
  Al19 Al28 . . 2.820(10)
  ?
  Al20 Al24 . . 2.680(10)
  ?
  Al20 Al27 . . 2.704(4) ?