#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005454.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_9005454
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: NaMnFe2(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 Mn Na O12 P3'
_chemical_name_mineral           NaMnFe2(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                 114.33
_cell_angle_gamma                90
_cell_length_a                   12.018
_cell_length_b                   12.565
_cell_length_c                   6.415
_cell_volume                     882.672
_exptl_crystal_density_diffrn    3.571
_[local]_cod_chemical_formula_sum_orig 'Na Mn Fe2 P3 O12'
_cod_database_code               9005454
_amcsd_database_code             AMCSD#0006782
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
NaA2' 0.01800 0.04200 0.03600 0.00000 0.00100 0.00000
NaA1 0.04300 0.00740 0.02730 0.00040 -0.02310 -0.00090
MnM1 0.00820 0.00970 0.00930 0.00000 0.00560 0.00000
FeM2 0.00550 0.00610 0.00550 -0.00118 0.00283 -0.00128
P1 0.00450 0.00490 0.00290 0.00000 0.00100 0.00000
P2 0.00600 0.00460 0.00440 -0.00060 0.00220 -0.00060
O1 0.00910 0.01210 0.00690 -0.00020 0.00270 -0.00230
O2 0.00930 0.01050 0.01450 0.00270 0.00330 -0.00320
O3 0.01480 0.00990 0.00650 -0.00230 0.00360 -0.00140
O4 0.00960 0.01110 0.01990 0.00120 0.00730 -0.00010
O5 0.01200 0.01280 0.00780 -0.00100 0.00530 0.00180
O6 0.01610 0.00840 0.01440 -0.00240 0.00630 0.00220
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
NaA2* 0.00000 -0.01070 0.25000 0.47000 0.04433
NaA1 0.50000 0.00000 0.00000 0.53000 0.04851
MnM1 0.00000 0.26237 0.25000 1.00000 0.01064
FeM2 0.28087 0.65245 0.37081 1.00000 0.00697
P1 0.00000 -0.28581 0.25000 1.00000 0.00545
P2 0.24182 -0.10868 0.13109 1.00000 0.00633
O1 0.45330 0.71552 0.53320 1.00000 0.01216
O2 0.09980 0.63938 0.24210 1.00000 0.01520
O3 0.32890 0.66403 0.10330 1.00000 0.01343
O4 0.12240 0.39788 0.31480 1.00000 0.01659
O5 0.22510 0.82225 0.31770 1.00000 0.01330
O6 0.31270 0.50206 0.37630 1.00000 0.01646