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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/97/9009773.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009773
loop_
_publ_author_name
'Kohler, T.'
'Armbruster, T.'
'Libowitzky, E.'
_publ_section_title
;
 Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH,
 and manganite, gamma-MnOOH, and their relations to the manganese
 dioxides ramsdellite and pyrolusite
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              486
_journal_page_last               500
_journal_paper_doi               10.1006/jssc.1997.7516
_journal_volume                  133
_journal_year                    1997
_chemical_compound_source
'Nchwaning Mine, Kalahari manganese field, Republic of South Africa'
_chemical_formula_sum            'H Mn O2'
_chemical_name_mineral           Groutite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.667
_cell_length_b                   2.871
_cell_length_c                   4.554
_cell_formula_units_Z            4
_cell_volume                     139.466
_database_code_amcsd             0013941
_exptl_crystal_density_diffrn    4.188
_cod_original_formula_sum        'Mn O2 H'
_cod_database_code               9009773
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
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
Mn 0.00696 0.00534 0.00620 0.00000 0.00099 0.00000
O1 0.00820 0.00670 0.00730 0.00000 0.00170 0.00000
O2 0.00870 0.00760 0.00580 0.00000 -0.00010 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.14014 0.25000 -0.05014 0.00616
O1 -0.18652 0.25000 0.29890 0.00740
O2 -0.07017 0.25000 -0.19470 0.00740
H -0.09900 0.25000 0.64100 0.03800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013941
