#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200261.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_2200261
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i38
_journal_page_last  i40
_publ_section_title
;
Hexagonal ErMnO~3~
;
loop_
_publ_author_name
  'Aken, Bas B. van'
  'Meetsma, Auke'
  'Palstra, Thomas T. M.'
_chemical_formula_moiety  'Er1 Mn1 O3'
_chemical_formula_sum  'Er1 Mn1 O3'
_chemical_formula_iupac  'Er1 Mn1 O3'
_chemical_formula_weight  270.20
_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  6.1121(5)
_cell_length_b  6.1121(5)
_cell_length_c  11.4200(14)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  369.47(6)
_cell_formula_units_Z  6
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  7.286
_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
  Er1  .00000  .00000  -.22783(9)  .0084(2) Uani 1.000 Er
  Er2  .33333  .66667  .22951(2)  .00890(10)
  Uani 1.000 Er
  Mn1  .00000  .3396(3)  -.00248(17)  .0090(3) Uani 1.000 Mn
  O1  .00000  .3593(12)  -.1645(7)  .012(2) Uani 1.000 O
  O2  .00000  .3113(14)  .1620(7)  .012(2) Uani 1.000 O
  O3  .00000  .00000  -.025(3)  .010(3) Uani 1.000 O
  O4  .33333  .66667  .0161(13)  .011(2) 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
  Er1  .0093(3)  .0093(3)  .0067(3)  .0047(2)  .0000  .0000
  Er2  .0090(2)  .0090(2)  .0088(2)  .00450(10)
  .0000  .0000
  Mn1  .0122(8)  .0105(5)  .0048(3)  .0061(4)  .0000  .0015(4)
  O1  .030(5)  .008(2)  .004(3)  .015(3)  .0000  -.001(2)
  O2  .018(5)  .012(3)  .008(3)  .009(2)  .0000  .001(2)
  O3  .010(4)  .010(4)  .009(7)  .005(2)  .0000  .0000
  O4  .013(4)  .013(4)  .008(4)  .0066(19)  .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
  Er2 O4 . . 2.437(15) yes
  Er2 O2 . . 2.244(7) yes
  Er2 O1 . 2_665 2.306(5) yes
  Er2 O2 . 3_665 2.244(9) no
  Er2 O1 . 4_565 2.306(5) no
  Er2 O2 . 5_565 2.244(5) no
  Er2 O4 . 8_555 3.273(15) yes
  Er2 O1 . 6_555 2.306(7) no
  Er1 O3 . . 2.32(3) yes
  Er1 O1 . . 2.312(6) yes
  Er1 O2 . 2_554 2.281(8) yes
  Er1 O1 . 3_555 2.312(7) no
  Er1 O2 . 4_554 2.281(7) no
  Er1 O1 . 5_555 2.312(7) no
  Er1 O2 . 6_554 2.281(8) no
  Er1 O3 . 2_554 3.39(3) yes
  Mn1 O3 . . 2.092(4) yes
  Mn1 O4 . . 2.030(2) yes
  Mn1 O1 . . 1.854(8) yes
  Mn1 O2 . . 1.886(8) yes
  Mn1 O4 . 7_455 2.0296(18) no