#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011821.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_2011821
loop_
_publ_author_name
'Aken, Bas B. van'
'Meetsma, Auke'
'Palstra, Thomas T.M.'
_publ_section_title
;
  Hexagonal YMnO~3~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              230
_journal_page_last               232
_journal_volume                  57
_journal_year                    2001
_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_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.1277(5)
_cell_length_b                   6.1277(5)
_cell_length_c                   11.4110(10)
_cell_measurement_temperature    180
_cell_volume                     371.06(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    5.151
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011821
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
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 .0021(3) .0021(3) .0030(4) .0010(2) .0000 .0000
Y2 .0010(2) .0010(2) .0051(3) .00050(10) .0000 .0000
Mn1 .0036(3) .0053(3) .0039(3) .0026(6) .0003(2) .0000(2)
O1 .0046(18) .001(2) .0042(17) .0006(10) -.0023(13) .0000
O2 .0045(16) .007(3) .0046(16) .0034(13) .0011(13) .0000
O3 .005(2) .005(2) .007(4) .0026(12) .0000 .0000
O4 .0031(18) .0031(18) .009(2) .0016(9) .0000 .0000
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 .27175(12) .0024(2) Uani 1.000 Y
Y2 .33333 -.33333 .22989(4) .00240(10) Uani 1.000 Y
Mn1 .3344(4) .0000(8) -.00312(12) .0041(2) Uani 1.000 Mn
O1 .3090(12) .00000 .1596(7) .0036(11) Uani 1.000 O
O2 .3610(11) .00000 -.1660(6) .0051(13) Uani 1.000 O
O3 .00000 .00000 -.0236(15) .0056(16) Uani 1.000 O
O4 .33333 -.33333 .0168(11) .0050(11) Uani 1.000 O
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 . . 2.285(8) no
Y1 O2 . 2_555 2.323(6) no
Y1 O3 . 2_555 2.335(17) no
Y1 O1 . 3_555 2.285(7) no
Y1 O2 . 4_555 2.323(7) no
Y1 O1 . 5_555 2.285(7) no
Y1 O2 . 6_555 2.323(6) no
Y2 O1 . . 2.268(5) no
Y2 O4 . . 2.432(13) no
Y2 O2 . 2_545 2.295(7) no
Y2 O1 . 3_545 2.268(6) no
Y2 O2 . 4_655 2.295(4) no
Y2 O1 . 5_655 2.268(8) no
Y2 O2 . 6_555 2.295(5) no
Y2 Y2 . 7_545 3.5378(3) no
Y2 Y2 . 7_645 3.5378(3) no
Y2 Y2 . 7_655 3.5378(3) no
Mn1 O1 . . 1.863(8) no
Mn1 O2 . . 1.866(7) no
Mn1 O3 . . 2.062(4) no
Mn1 O4 . . 2.052(3) no
Mn1 O4 . 7_655 2.052(3) no