#------------------------------------------------------------------------------
#$Date: 2018-01-28 01:18:39 +0100 (dom 28 de ene de 2018) $
#$Revision: 205789 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/88/1548809.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_1548809
loop_
_publ_author_name
'Zhao, Qing'
'Kulik, Heather J.'
_publ_section_title
;
 Where Does the Density Localize in the Solid State? Divergent Behavior
 for Hybrids and DFT+U.
;
_journal_name_full               'Journal of chemical theory and computation'
_journal_paper_doi               10.1021/acs.jctc.7b01061
_journal_year                    2018
_chemical_formula_structural     'Mn (O H)2'
_chemical_formula_sum            'H2 Mn O2'
_chemical_name_mineral           Pyrochroite
_chemical_name_structure_type    Brucite-Mg(OH)2
_chemical_name_systematic        'Manganese hydroxide'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             1980-01-01
_audit_update_record             2007-08-01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   3.25
_cell_length_b                   3.25
_cell_length_c                   4.48
_cell_measurement_temperature    300.
_cell_volume                     40.980
_exptl_crystal_density_diffrn    3.26
_refine_ls_R_factor_all          0.042
_cod_data_source_file            Mn(OH)2.cif
_cod_data_source_block           23591-ICSD
_cod_original_cell_volume        45.24
_cod_original_formula_sum        'H2 Mn1 O2'
_cod_database_code               1548809
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 '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_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Mn1 Mn2+ 1 a 0 0 0 0.5 1. 0
O1 O2- 2 d 0.3333 0.6667 0.226(4) 1.2 1. 0
H1 H1+ 2 d 0.3333 0.6667 0.446(9) 2.4 1. 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mn2+ 2
O2- -2
H1+ 1
loop_
_citation_id
_citation_year
_citation_page_first
_citation_page_last
primary 1972 609 614
