#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002882.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_9002882
loop_
_publ_author_name
'Hatert, F.'
'Hermann, R. P.'
'Long, G. J.'
'Fransolet, A. M.'
'Grandjean, F.'
_publ_section_title
;
 An X-ray Rietveld, infrared, and Mossbauer spectral study of the
 NaMn(Fe1-xInx)2(PO4)3 alluaudite-type solid solution
 Sample: x = 0.25, NaMnFe1.5In0.5(PO4)3
;
_journal_name_full               'American Mineralogist'
_journal_page_first              211
_journal_page_last               222
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Fe1.5 In0.51 Mn0.49 Na0.533 O12 P2.5'
_chemical_name_mineral           Alluaudite
_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                 114.63
_cell_angle_gamma                90
_cell_length_a                   12.064
_cell_length_b                   12.641
_cell_length_c                   6.428
_cell_volume                     891.089
_exptl_crystal_density_diffrn    3.361
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2970'
_[local]_cod_chemical_formula_sum_orig 'Na.533 Mn.49 In.51 Fe1.5 P2.5 O12'
_cod_database_code               9002882
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_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 -0.03000 0.25000 0.03300 0.01267
NaA1 0.50000 0.00000 0.00000 0.50000 0.04179
MnM1 0.00000 0.26500 0.25000 0.42600 0.00760
InM1 0.00000 0.26500 0.25000 0.07400 0.00760
FeM2 0.28310 0.65200 0.37170 0.75000 0.01013
InM2 0.28310 0.65200 0.37170 0.21800 0.01013
MnM2 0.28310 0.65200 0.37170 0.03200 0.01013
P1 0.00000 -0.28250 0.25000 0.50000 0.00760
P2 0.23750 -0.10860 0.13310 1.00000 0.00760
O1 0.45890 0.72840 0.52900 1.00000 0.00507
O2 0.09690 0.63580 0.23400 1.00000 0.00507
O3 0.32420 0.66090 0.10600 1.00000 0.00507
O4 0.13290 0.39550 0.32700 1.00000 0.00507
O5 0.22390 0.82830 0.31500 1.00000 0.00507
O6 0.31100 0.50120 0.37100 1.00000 0.00507