#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012183.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_2012183
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  999
_journal_page_last  1000
_publ_section_title
;
YCu~3~Al~2~, an example of an AB~5~ structure type
;
loop_
_publ_author_name
  'Karim, Kadir'
  'Tetsuo, Sakai'
  'Itsuki, Uehara'
  'Lars, Eriksson'
_chemical_formula_moiety  'Al2.04 Cu2.96 Y'
_chemical_formula_sum  'Al2.04 Cu2.96 Y'
_chemical_formula_iupac  'Y Cu3 Al2'
_chemical_formula_weight  332.03
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 6/m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z'
  'y, -x+y, z'
  'x-y, x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  '-y, -x, -z'
  '-x+y, y, -z'
  'x, x-y, -z'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  'x, y, -z'
  '-y, x-y, -z'
  '-x+y, -x, -z'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
  'y, x, z'
  'x-y, -y, z'
  '-x, -x+y, z'
_cell_length_a  5.172(3)
_cell_length_b  5.172(3)
_cell_length_c  4.141(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  95.93(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  5.747
_diffrn_ambient_temperature  293(2)
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
  Y 0 0 0  .00351(14) Uani d S 1 . . Y
  Cu1  .3333  .6667 0  .00484(14) Uani d S 1 . . Cu
  Cu2  .5 0  .5  .00551(15) Uani d SP  .314(4) . . Cu
  Al2  .5 0  .5  .00551(15) Uani d SP  .69 . . Al
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
  Y  .00227(16)  .00227(16)  .0060(2)  .00114(8)  .000  .000
  Cu1  .00593(17)  .00593(17)  .00265(19)  .00297(8)  .000  .000
  Cu2  .0088(2)  .0015(2)  .0038(2)  .00076(11)  .000  .000
  Al2  .0088(2)  .0015(2)  .0038(2)  .00076(11)  .000  .000
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
  Y Cu1 13_565 2.9861(17) ?
  Y Cu1 1_545 2.9861(17) ?
  Y Cu1 13_665 2.9861(17) ?
  Y Cu1 . 2.9861(17) yes
  Y Cu1 1_445 2.9861(17) ?
  Y Cu1 13 2.9861(17) ?
  Y Al2 3_665 3.3128(13) ?
  Y Al2 3_554 3.3128(13) ?
  Y Cu2 3_665 3.3128(13) ?
  Y Cu2 3_554 3.3128(13) ?
  Y Cu2 . 3.3128(13) yes
  Y Al2 . 3.3128(13) ?
  Cu1 Al2 2_554 2.5527(10) ?
  Cu1 Al2 1_565 2.5527(10) ?
  Cu1 Cu2 2_554 2.5527(10) ?
  Cu1 Cu2 1_565 2.5527(10) ?
  Cu1 Al2 2 2.5527(10) ?
  Cu1 Al2 1_564 2.5527(10) ?
  Cu1 Cu2 2 2.5527(10) yes
  Cu1 Cu2 1_564 2.5527(10) ?
  Cu1 Al2 3_665 2.5527(10) ?
  Cu1 Al2 3_664 2.5527(10) ?
  Cu1 Cu2 3_665 2.5527(10) ?
  Cu1 Cu2 3_664 2.5527(10) ?
  Cu2 Cu1 13_666 2.5527(10) ?
  Cu2 Cu1 1_545 2.5527(10) ?
  Cu2 Cu1 13_665 2.5527(10) ?
  Cu2 Cu1 1_546 2.5527(10) ?
  Cu2 Al2 2_655 2.5860(15) ?
  Cu2 Al2 2_545 2.5860(15) ?
  Cu2 Cu2 2_655 2.5860(15) yes
  Cu2 Cu2 2_545 2.5860(15) ?
  Cu2 Al2 3_665 2.5860(15) ?
  Cu2 Al2 3_655 2.5860(15) ?
  Cu2 Cu2 3_665 2.5860(15) ?
  Cu2 Cu2 3_655 2.5860(15) ?
  Al2 Cu1 13_666 2.5527(10) ?
  Al2 Cu1 1_545 2.5527(10) ?
  Al2 Cu1 13_665 2.5527(10) ?
  Al2 Cu1 1_546 2.5527(10) ?
  Al2 Al2 2_655 2.5860(15) ?
  Al2 Al2 2_545 2.5860(15) ?
  Al2 Cu2 2_655 2.5860(15) ?
  Al2 Cu2 2_545 2.5860(15) ?
  Al2 Al2 3_665 2.5860(15) ?
  Al2 Al2 3_655 2.5860(15) ?
  Al2 Cu2 3_665 2.5860(15) ?
  Al2 Cu2 3_655 2.5860(15) ?