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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007963.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_9007963
loop_
_publ_author_name
'Tateishi, K.'
'Suda, K.'
'du Boulay, D.'
'Ishizawa, N.'
'Oishi, S.'
_publ_section_title
;
 LiMn2O4: a spinel-related low-temperature modification
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i18
_journal_page_last               i21
_journal_paper_doi               10.1107/S160053680400025X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     LiMn2O4
_chemical_formula_sum            'Li Mn2 O4'
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   24.7550
_cell_length_b                   24.8832
_cell_length_c                   8.2003
_cell_formula_units_Z            72
_cell_volume                     5051.250
_exptl_crystal_density_diffrn    4.280
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               9007963
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 0.12500 0.12500 0.12500 0.01200
Li2 0.37500 0.21250 0.37500 0.01100
Li3 0.20570 0.37500 0.37500 0.01100
Li4 0.29040 0.29410 0.12380 0.01100
Mn1 0.25000 0.25000 0.50000 0.00920
Mn2 0.08098 0.08515 0.50078 0.00970
Mn3 0.08407 0.33028 0.24970 0.00930
Mn4 0.25330 0.16797 0.24552 0.00870
Mn5 0.16670 0.24425 0.24413 0.00830
O1 0.17421 0.16794 0.26180 0.01060
O2 0.07879 0.00779 0.47980 0.01120
O3 0.07873 0.33193 0.48180 0.01190
O4 0.25251 0.17247 0.47710 0.01340
O5 0.00630 0.00677 0.23870 0.01090
O6 0.25616 0.09018 0.23850 0.01040
O7 0.16281 0.32326 0.23520 0.01090
O8 0.09041 0.24386 0.23460 0.01090
O9 0.08407 0.16142 0.51600 0.01760
_cod_duplicate_entry 2203239
