#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/36/9003656.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_9003656
loop_
_publ_author_name
'Hatert, F.'
'Rebbouh, L.'
'Hermann, R. P.'
'Fransolet, A. M.'
'Long, G. J.'
'Grandjean, F.'
_publ_section_title
;
 Crystal chemistry of the hydrothermally synthesized
 Na2(Mn1-xFe2+x)2Fe3+(PO4)3 alluaudite-type solid solution
 Sample: Na2Mn2Fe3+(PO4)3 (x = 0.00)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              653
_journal_page_last               662
_journal_paper_doi               10.2138/am.2005.1551
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe Mn2.02 Na1.862 O12 P3'
_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                 114.58
_cell_angle_gamma                90
_cell_length_a                   12.024
_cell_length_b                   12.629
_cell_length_c                   6.515
_cell_formula_units_Z            4
_cell_volume                     899.660
_database_code_amcsd             0003754
_exptl_crystal_density_diffrn    3.651
_cod_original_formula_sum        'Na1.862 Mn2.02 Fe P3 O12'
_cod_database_code               9003656
loop_
_space_group_symop_operation_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 -0.02100 0.25000 0.92200 0.03040
NaA1 0.50000 0.00000 0.00000 0.82000 0.01520
MnA1 0.50000 0.00000 0.00000 0.18000 0.01520
MnM1 0.00000 0.26930 0.25000 0.88000 0.03040
NaM1 0.00000 0.26930 0.25000 0.12000 0.03040
MnM2 0.27790 0.65590 0.35900 0.48000 0.00633
Fe3+M2 0.27790 0.65590 0.35900 0.50000 0.00633
P1 0.00000 -0.28700 0.25000 1.00000 0.02660
P2 0.23440 -0.10560 0.13400 1.00000 0.02660
O1 0.46300 0.71000 0.55300 1.00000 0.01140
O2 0.08900 0.63180 0.24700 1.00000 0.01140
O3 0.33400 0.67100 0.11400 1.00000 0.01140
O4 0.13700 0.39800 0.34000 1.00000 0.01140
O5 0.23200 0.82300 0.31900 1.00000 0.01140
O6 0.32700 0.50300 0.39300 1.00000 0.01140
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003754
