###############################################################################
# Cussen, E.J.;Battle, P.D. (2000)
# Chemistry of Materials (1,1989- 12, 831-838
# Crystal and magnetic structures of 2H Ba Mn O3
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_89994-ICSD
_database_code_ICSD                89994
_audit_creation_date               2002-04-01
_chemical_name_systematic
'Barium manganate(IV) - 2H'
_chemical_formula_structural       
'Ba (Mn O3)'
_chemical_formula_sum              
'Ba1 Mn1 O3'
_publ_section_title                
'Ba1 Mn1 O3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Chemistry of Materials (1,1989-' 2000 12 831 838 CMATEX
loop_
_publ_author_name
Cussen, E.J.;Battle, P.D.
_cell_length_a                     5.6991(2)
_cell_length_b                     5.6991(2)
_cell_length_c                     4.8148(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       135.4304
_cell_formula_units_Z              2.000
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.0244
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x, x-y, -z+1/2'

   2   '-x+y, y, -z+1/2'

   3   '-y, -x, -z+1/2'

   4   '-x+y, -x, -z+1/2'

   5   '-y, x-y, -z+1/2'

   6   'x, y, -z+1/2'

   7   '-x, -x+y, z+1/2'

   8   'x-y, -y, z+1/2'

   9   'y, x, z+1/2'

  10   'x-y, x, z+1/2'

  11   'y, -x+y, z+1/2'

  12   '-x, -y, z+1/2'

  13   '-x, -x+y, -z'

  14   'x-y, -y, -z'

  15   'y, x, -z'

  16   'x-y, x, -z'

  17   'y, -x+y, -z'

  18   '-x, -y, -z'

  19   'x, x-y, z'

  20   '-x+y, y, z'

  21   '-y, -x, z'

  22   '-x+y, -x, z'

  23   '-y, x-y, z'

  24   'x, y, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+     2.
Mn4+     4.
O2-     -2.
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ba1 Ba2+ 2 d 0.333333 0.666667 0.75 0. 1.
Mn1 Mn4+ 2 a 0 0 0 0. 1.
O1 O2- 6 h 0.14950(5) 0.2990(1) 0.25 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Ba1 Ba2+ 0.0070(4) 0.0070(4) 0.0216(8) 0.0035(2) 0 0
Mn1 Mn4+ 0.0061(4) 0.0061(4) 0.0078(8) 0.0030(2) 0 0
O1 O2- 0.0092(2) 0.0076(3) 0.0113(3) 0.0038(2) 0 0
#End of data_89994-ICSD


