#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011820.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_2011820
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  230
_journal_page_last  232
_publ_section_title
;
  Hexagonal YMnO~3~
;
loop_
_publ_author_name
  'Aken, Bas B. van'
  'Meetsma, Auke'
  'Palstra, Thomas T.M.'
_chemical_formula_moiety  'Mn O3 Y'
_chemical_formula_sum  'Mn O3 Y'
_chemical_formula_weight  191.85
_symmetry_cell_setting  Hexagonal
_symmetry_space_group_name_H-M  'P 63 c m'
_symmetry_space_group_name_Hall  'P 6c -2'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  x-y,x,1/2+z
  -y,x-y,z
  -x,-y,1/2+z
  -x+y,-x,z
  y,-x+y,1/2+z
  y,x,z
  -x+y,y,1/2+z
  -x,-x+y,z
  -y,-x,1/2+z
  x-y,-y,z
  x,x-y,1/2+z
_cell_length_a  6.1387(3)
_cell_length_b  6.1387(3)
_cell_length_c  11.4071(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  372.27(4)
_cell_formula_units_Z  6
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  5.135
_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_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Y1  .00000  .00000  .27122(12)  .0038(2) Uani 1.000 Y
  Y2  .33333  .66667  .23041(3)  .00410(10)
  Uani 1.000 Y
  Mn1  .00000  .3352(4)  -.00312(12)  .0058(2) Uani 1.000 Mn
  O1  .00000  .3083(12)  .1596(7)  .0080(13) Uani 1.000 O
  O2  .00000  .3587(10)  -.1659(6)  .0049(10) Uani 1.000 O
  O3  .00000  .00000  -.0249(12)  .0053(16) Uani 1.000 O
  O4  .33333  .66667  .0155(11)  .0090(14) Uani 1.000 O
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
  Y1  .0035(3)  .0035(3)  .0044(4)  .0018(2)  .0000  .0000
  Y2  .0021(2)  .0021(2)  .0081(3)  .00110(10)
  .0000  .0000
  Mn1  .0073(3)  .0060(3)  .0047(3)  .0037(6)  .0000(2)  .0006(2)
  O1  .008(3)  .010(2)  .0052(16)  .0040(13)  .0000  -.0012(14)
  O2  .005(2)  .0038(15)  .0060(14)  .0023(10)  .0000  .0003(12)
  O3  .004(2)  .004(2)  .008(4)  .0020(10)  .0000  .0000
  O4  .008(2)  .008(2)  .011(3)  .0039(10)  .0000  .0000
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
  Y1 O1 . . 2.281(7) yes
  Y1 O2 . 2_555 2.316(6) yes
  Y1 O3 . 2_555 2.326(14) yes
  Y1 O1 . 3_555 2.281(7) no
  Y1 O2 . 4_555 2.316(5) no
  Y1 O1 . 5_555 2.281(8) no
  Y1 O2 . 6_555 2.316(6) no
  Y2 O1 . . 2.275(6) yes
  Y2 O2 . . 2.300(4) yes
  Y2 O4 . 2_665 2.451(13) yes
  Y2 O1 . 3_665 2.275(8) no
  Y2 O2 . 4_565 2.300(4) no
  Y2 O1 . 5_565 2.275(5) no
  Y2 O2 . 6_555 2.300(6) no
  Y2 Y2 . 7_455 3.5442(3) yes
  Y2 Y2 . 7_555 3.5442(3) no
  Y2 Y2 . 7_565 3.5442(3) no
  Mn1 O1 . . 1.863(8) yes
  Mn1 O2 . . 1.862(7) yes
  Mn1 O3 . . 2.073(3) yes
  Mn1 O4 . . 2.052(3) yes
  Mn1 O4 . 7_455 2.052(4) no
_cod_database_code 2011820