#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/81/2008132.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
loop_
_publ_author_name
'Mark T. Weller'
'Stephen J. Skinner'
_publ_section_title
;
Ba~3~Mn~2~O~8~ determined from neutron powder diffraction
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba3 Mn2 O8'
_chemical_formula_sum            'Ba3 Mn2 O8'
_chemical_formula_weight         649.891
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.710728(16)
_cell_length_b                   5.710728(16)
_cell_length_c                   21.44383(10)
_cell_measurement_temperature    295
_cell_volume                     605.64
_diffrn_ambient_temperature      295
_refine_ls_R_factor_obs          0.064
_refine_ls_wR_factor_obs         0.070
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008132
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
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