#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/34/9003476.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_9003476
loop_
_publ_author_name
'Post, J. E.'
'Heaney, P. J.'
_publ_section_title
;
 Neutron and synchrotron X-ray diffraction study of the structures
 and dehydration behaviors of ramsdellite and "groutellite"
;
_journal_name_full               'American Mineralogist'
_journal_page_first              969
_journal_page_last               975
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Mn O2'
_chemical_name_mineral           Groutellite
_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                   9.5155
_cell_length_b                   2.8644
_cell_length_c                   4.7061
_cell_formula_units_Z            4
_cell_volume                     128.270
_database_code_amcsd             0003566
_exptl_crystal_density_diffrn    4.502
_cod_database_code               9003476
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.14160 0.25000 0.04070 0.03930
O1 0.95770 0.25000 0.78190 0.04600
O2 0.27910 0.25000 0.34200 0.04600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10609227
2 AMCSD 0003566
