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#$Date: 2014-07-11 16:04:56 +0000 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/57/2105790.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2105790
_publ_author_name                'Baur, W.H.'
_publ_section_title
;
 Rutile-type compounds. V. Refinement of Mn O2 and Mg F2
;
_journal_page_first              2200
_journal_page_last               2204
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_mineral           Pyrolusite
_chemical_name_systematic        'Manganese(IV) Oxide'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             1980/01/01
_audit_update_record             2007/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.3983(3)
_cell_length_b                   4.3983(3)
_cell_length_c                   2.8730(3)
_cell_volume                     55.578(8)
_citation_journal_id_ASTM
'primary Acta Crystallographica B (24,1968-38,1982) 1976 32 2200 2204 ACBCAR 2 Zeitschrift fuer Angewandte Physik 1970 29 16 16 ZAPHAX 3 Golden Book of Phase Transitions, Wroclaw 2002 1 1 123 GBOPT5'
_refine_ls_R_factor_all          0.0144
_[local]_cod_data_source_file    'data_MnO2melanie000393.cif'
_[local]_cod_data_source_block
/var/www/cod/tmp/uploads/1395932288.78-D290F29E9218B844.cif
_[local]_cod_chemical_formula_sum_orig 'Mn1 O2'
_cod_original_cell_volume        55.58
_cod_database_code               2105790
loop_
_journal_name_full
'Acta Crystallographica B (24,1968-38,1982)'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y+1/2, x+1/2, -z+1/2'
2 'y+1/2, -x+1/2, -z+1/2'
3 'y, x, -z'
4 '-y, -x, -z'
5 'y+1/2, -x+1/2, z+1/2'
6 '-y+1/2, x+1/2, z+1/2'
7 '-y, -x, z'
8 'y, x, z'
9 'x+1/2, -y+1/2, -z+1/2'
10 '-x+1/2, y+1/2, -z+1/2'
11 'x, y, -z'
12 '-x, -y, -z'
13 '-x+1/2, y+1/2, z+1/2'
14 'x+1/2, -y+1/2, z+1/2'
15 '-x, -y, z'
16 'x, y, 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_B_iso_or_equiv
Mn1 Mn4+ 2 a 0 0 0 1. 0 0
O1 O2- 4 f 0.30515(11) 0.30515(11) 0 1. 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn4+ 4
O2- -2
_journal_paper_doi 10.1107/S0567740876007371
