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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008132.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_2008132
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  154
_journal_page_last  156
_publ_section_title
;
Ba~3~Mn~2~O~8~ determined from neutron powder diffraction
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
  'Mark T. Weller'
  'Stephen J. Skinner'
_chemical_formula_moiety  'Ba3 Mn2 O8'
_chemical_formula_sum  'Ba3 Mn2 O8'
_chemical_formula_weight  649.891
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -y,x-y,+z
  y-x,-x,+z
  y-x,+y,+z
  -y,-x,+z
  +x,x-y,+z
  -x,-y,-z
  +y,y-x,-z
  x-y,+x,-z
  x-y,-y,-z
  +y,+x,-z
  -x,y-x,-z
  +x+1/3,+y+2/3,+z+2/3
  -y+1/3,x-y+2/3,+z+2/3
  y-x+1/3,-x+2/3,+z+2/3
  y-x+1/3,+y+2/3,+z+2/3
  -y+1/3,-x+2/3,+z+2/3
  +x+1/3,x-y+2/3,+z+2/3
  -x+2/3,-y+1/3,-z+1/3
  +y+2/3,y-x+1/3,-z+1/3
  x-y+2/3,+x+1/3,-z+1/3
  x-y+2/3,-y+1/3,-z+1/3
  +y+2/3,+x+1/3,-z+1/3
  -x+2/3,y-x+1/3,-z+1/3
  +x+2/3,+y+1/3,+z+1/3
  -y+2/3,x-y+1/3,+z+1/3
  y-x+2/3,-x+1/3,+z+1/3
  y-x+2/3,+y+1/3,+z+1/3
  -y+2/3,-x+1/3,+z+1/3
  +x+2/3,x-y+1/3,+z+1/3
  -x+1/3,-y+2/3,-z+2/3
  +y+1/3,y-x+2/3,-z+2/3
  x-y+1/3,+x+2/3,-z+2/3
  x-y+1/3,-y+2/3,-z+2/3
  +y+1/3,+x+2/3,-z+2/3
  -x+1/3,y-x+2/3,-z+2/3
_cell_length_a  5.710728(16)
_cell_length_b  5.710728(16)
_cell_length_c  21.44383(10)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  120.0
_cell_volume  605.64
_cell_formula_units_Z  3
_cell_measurement_temperature  295
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  0.064
_refine_ls_wR_factor_obs  0.070
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
  Ba1 0 0 0 0.0149(5) Uiso 1
  Mn1 0 0 0.40708(10) 0.0094(5) Uiso 1
  Ba2 0 0 0.20692(6) 0.0082(4) Uiso 1
  O1 0.16175(12) 0.3235(2) 0.56538(4) 0.0134(2) Uiso 1
  O2 0 0 0.32914(7) 0.0257(4) Uiso 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Ba1 Mn1 3.6567(9) No
  Ba1 Ba2 4.4371(14) No
  Ba1 Ba2 4.2685(9) No
  Mn1 O1 1.7055(13) y
  Mn1 O2 1.671(3) y
  Ba1 O1 2.7563(10) y
  Ba1 O2 3.29831(5) y
  Ba2 Mn1 3.4852(9) No
  Ba2 Ba2 3.7216(13) No
  Ba2 O1 2.9062(3) y
  Ba2 O1 2.8304(16) y
  Ba2 O2 2.621(2) y
_cod_database_code 2008132