#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/79/9007909.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_9007909
loop_
_publ_author_name
'Van Aken, B. B.'
'Meetsma, A.'
'Palstra, T. T. M.'
_publ_section_title
;
 Hexagonal LuMnO3 revisited
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i101
_journal_page_last               i103
_journal_paper_doi               10.1107/S1600536801015896
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     LuMnO3
_chemical_formula_sum            'Lu 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_length_a                   6.0380
_cell_length_b                   6.0380
_cell_length_c                   11.3610
_cell_formula_units_Z            6
_cell_volume                     358.702
_database_code_amcsd             0010367
_exptl_crystal_density_diffrn    7.719
_cod_database_code               9007909
_amcsd_formula_title             LuMnO3
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,z
x-y,x,1/2+z
-y,-x,1/2+z
-y,x-y,z
x-y,-y,z
-x,-y,1/2+z
x,x-y,1/2+z
-x+y,-x,z
y,x,z
y,-x+y,1/2+z
-x+y,y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Lu1 0.00440 0.00440 0.00430 0.00220 0.00000 0.00000
Lu2 0.00410 0.00410 0.00560 0.00210 0.00000 0.00000
Mn 0.00530 0.00530 0.00230 0.00160 -0.00050 -0.00050
O1 0.00700 0.00700 0.00400 0.00500 0.00150 0.00150
O2 0.00600 0.00600 0.00700 0.00200 -0.00180 -0.00180
O3 0.00400 0.00400 0.00200 0.00190 0.00000 0.00000
O4 0.00900 0.00900 0.00500 0.00450 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Lu1 0.00000 0.00000 0.27394 0.00438
Lu2 0.33333 0.66667 0.23038 0.00460
Mn -0.33550 -0.33550 -0.00077 0.00480
O1 -0.30700 -0.30700 0.16420 0.00530
O2 -0.36140 -0.36140 -0.16380 0.00680
O3 0.00000 0.00000 -0.02850 0.00340
O4 0.33333 0.66667 0.01900 0.00770
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010367
