#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011012.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_1011012
loop_
_publ_author_name
'Buerger, M J'
_publ_section_title
;
The Symmetry and Crystal Structure of Manganite, Mn (O H) O
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              163
_journal_page_last               174
_journal_volume                  95
_journal_year                    1936
_chemical_compound_source        'from Ilfeld, Harz Mts., Germany'
_chemical_formula_structural     'Mn (O H) O'
_chemical_formula_sum            'H Mn O2'
_chemical_name_mineral           Manganite
_chemical_name_systematic        'Manganese(III) hydroxide oxide'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'B 1 21/d 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.(0)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.86
_cell_length_b                   5.24
_cell_length_c                   5.7
_cell_volume                     264.6
_exptl_crystal_density_meas      4.33
_cod_database_code               1011012
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/4-x,1/2+y,1/4-z
3/4+x,1/2-y,3/4+z
1/2+x,y,1/2+z
1/2-x,-y,1/2-z
3/4-x,1/2+y,3/4-z
1/4+x,1/2-y,1/4+z
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Mn1 Mn3+ 8 e 0. 0. 0.258 1. 0 d
O1 O2- 8 e 0.119 0.122 0. 1. 0 d
O2 O2- 8 e 0.119 0.122 0.5 1. 0 d
H1 H1+ 8 ? -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn3+ 3.000
O2- -2.000
H1+ 1.000