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#$Date: 2021-02-25 10:59:37 +0200 (Thu, 25 Feb 2021) $
#$Revision: 262215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560630.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_1560630
loop_
_publ_author_name
'Levin, I.'
'Krayzman, V.'
'Vanderah, T.A.'
'Tomczyk, M.'
'Wu, H.'
'Tucker, M.G.'
'Playford, H.Y.'
'Woicik, J.C.'
'Dennis, C.L.'
'Vilarinho, P.M.'
_publ_section_title
;
 Oxygen-storage behavior and local structure in Ti-substituted YMnO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               41
_journal_paper_doi               10.1016/j.jssc.2016.10.029
_journal_volume                  246
_journal_year                    2017
_chemical_formula_sum            'Mn O3 Y'
_chemical_formula_weight         191.84
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   6.26324(5)
_cell_length_b                   6.26324
_cell_length_c                   11.35052(14)
_cell_volume                     385.607(6)
_cod_data_source_file            JSSC-2017-246-29.cif
_cod_data_source_block           YMNO3_950C_phase_1
_cod_original_cell_volume        385.606(8)
_cod_database_code               1560630
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 x-y,+x,+z+1/2
3 -y,x-y,+z
4 -x,-y,+z+1/2
5 y-x,-x,+z
6 +y,y-x,+z+1/2
7 y-x,+y,+z+1/2
8 -x,y-x,+z
9 -y,-x,+z+1/2
10 x-y,-y,+z
11 +x,x-y,+z+1/2
12 +y,+x,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Y Y1 0.0 0.0 0.2551(17) 1.0 Uani 0.02586 2
Y Y2 0.33333 0.66667 0.2439(16) 1.0 Uani 0.0357 4
Mn Mn1 0.3223(24) 0.0 0.0 1.0 Uani 0.02632 6
O O1 0.3306(15) 0.0 0.1672(18) 1.0 Uani 0.03029 6
O O2 0.6626(12) 0.0 0.3382(18) 1.0 Uani 0.02498 6
O O3 0.0 0.0 0.4959(21) 1.0 Uani 0.05767 2
O O4 0.33333 0.66667 0.0046(14) 1.0 Uani 0.03475 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
Y 6.0
Mn 6.0
O 18.0
