#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/39/1533980.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_1533980
loop_
_publ_author_name
'Katsufuji, T.'
'Sakata, M.'
'Machida, A.'
'Masaki, M.'
'Kato, K.'
'Moritomo, M.'
'Ohoyama, K.'
'Nishibori, E.'
'Takata, M.'
'Takagi, H.'
'Kitazawa, K.'
_publ_section_title
;
 Crystal structure and magnetic properties of hexagonal R Mn O3 (R= Y, Lu
 and Sc) and the effect of doping
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              134434-1
_journal_page_last               134434-8
_journal_volume                  66
_journal_year                    2002
_chemical_formula_sum            'Mn O3 Y0.8 Zr0.2'
_chemical_name_systematic        '(Y0.8 Zr0.2) (Mn O3)'
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.1258
_cell_length_b                   6.1258
_cell_length_c                   11.2407
_cell_volume                     365.300
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            Katsufuji_PRBMDO_2002_614.cif
_cod_data_source_block           Mn1O3Y0.8Zr0.2
_cod_original_cell_volume        365.3
_cod_original_formula_sum        'Mn1 O3 Y0.8 Zr0.2'
_cod_database_code               1533980
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z
-x+y,y,z+1/2
-x,-x+y,z
-y,-x,z+1/2
x-y,-y,z
x,x-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Zr1 Zr+4 0 0 0.251 0.2 0.0
O1 O-2 0.331 0 0.176 1 0.0
Mn1 Mn+2 0.328 0 0 1 0.0
Y2 Y+3 0.3333 0.6667 0.233 0.8 0.0
Y1 Y+3 0 0 0.251 0.8 0.0
O3 O-2 0 0 0.509 1 0.0
O2 O-2 0.658 0 0.344 1 0.0
Zr2 Zr+4 0.3333 0.6667 0.233 0.2 0.0
O4 O-2 0.3333 0.6667 0.029 1 0.0
