#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005455.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_9005455
loop_
_publ_author_name
'Hatert, F.'
'Keller, P.'
'Lissner, F.'
'Antenucci, D.'
'Fransolet, A.-M.'
_publ_section_title
;
 First experimental evidence of alluaudite-like phosphates with high
 Li-content: the (Na1-xLix)MnFe2(PO4)3 series (x= 0 to 1)
 Sample: Na.5Li.5MnFe2(PO4)3
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              847
_journal_page_last               857
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Fe2 Li0.5 Mn Na0.5 O12 P3'
_chemical_name_mineral           Na.5Li.5MnFe2(PO4)3
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.67
_cell_angle_gamma                90
_cell_length_a                   11.988
_cell_length_b                   12.500
_cell_length_c                   6.392
_cell_volume                     870.416
_exptl_crystal_density_diffrn    3.560
_[local]_cod_chemical_formula_sum_orig 'Li.5 Na.5 Mn Fe2 P3 O12'
_cod_database_code               9005455
_amcsd_database_code             AMCSD#0006783
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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
LiA2' 0.03000 0.04700 0.04600 0.00000 -0.00200 0.00000
NaA2' 0.03000 0.04700 0.04600 0.00000 -0.00200 0.00000
NaA1 0.06500 0.00600 0.05500 0.00200 -0.05200 -0.00100
MnM1 0.00900 0.00950 0.00910 0.00000 0.00610 0.00000
FeM2 0.00590 0.00440 0.00510 -0.00070 0.00310 -0.00080
P1 0.00560 0.00360 0.00370 0.00000 0.00120 0.00000
P2 0.00660 0.00360 0.00440 -0.00010 0.00260 -0.00030
O1 0.01100 0.01100 0.00700 -0.00050 0.00360 -0.00150
O2 0.00900 0.01000 0.01400 0.00100 0.00300 -0.00390
O3 0.01700 0.00900 0.00600 -0.00190 0.00360 -0.00090
O4 0.01200 0.01200 0.02200 0.00080 0.00870 -0.00100
O5 0.01100 0.01200 0.00700 -0.00080 0.00450 0.00150
O6 0.01800 0.00700 0.01300 -0.00180 0.00570 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
LiA2* 0.00000 -0.01060 0.25000 0.50000 0.05826
NaA2* 0.00000 -0.01060 0.25000 0.23000 0.05826
NaA1 0.50000 0.00000 0.00000 0.27000 0.08612
MnM1 0.00000 0.26410 0.25000 1.00000 0.01077
FeM2 0.28030 0.65277 0.36868 1.00000 0.00608
P1 0.00000 -0.28733 0.25000 1.00000 0.00583
P2 0.24184 -0.10815 0.13300 1.00000 0.00595
O1 0.45250 0.71640 0.53240 1.00000 0.01229
O2 0.09870 0.63750 0.23860 1.00000 0.01494
O3 0.32840 0.66430 0.10220 1.00000 0.01406
O4 0.12210 0.39940 0.30960 1.00000 0.01900
O5 0.22440 0.82210 0.31800 1.00000 0.01241
O6 0.31480 0.50230 0.37720 1.00000 0.01608