#------------------------------------------------------------------------------
#$Date: 2012-02-28 15:44:07 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000257.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_9000257
loop_
_publ_author_name
'Moore, P. B.'
_publ_section_title
;
 Crystal chemistry of the alluaudite structure type: Contribution to the
 paragenesis of pegmatite phosphate giant crystals
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1955
_journal_page_last               1975
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum
'Ca0.125 Fe1.976 Li0.025 Mg0.049 Mn1.125 Na0.625 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                 114.4
_cell_angle_gamma                90
_cell_length_a                   12.004
_cell_length_b                   12.533
_cell_length_c                   6.404
_cell_volume                     877.405
_exptl_crystal_density_diffrn    3.617
_[local]_cod_chemical_formula_sum_orig
'Na.625 Mn1.125 Ca.125 Mg.049 Li.025 Fe1.976 P3 O12'
_cod_database_code               9000257
_amcsd_database_code             AMCSD#0000265
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
Na1x 0.50000 0.00000 0.00000 0.62500 0.02014
Mn1x 0.50000 0.00000 0.00000 0.17500 0.02014
Ca1x 0.50000 0.00000 0.00000 0.12500 0.02014
Mn1m 0.00000 0.25990 0.25000 0.95000 0.00760
Mg1m 0.00000 0.25990 0.25000 0.02500 0.00760
Li1m 0.00000 0.25990 0.25000 0.02500 0.00760
Fe2m 0.28120 0.65250 0.37130 0.98800 0.00633
Mg2m 0.28120 0.65250 0.37130 0.01200 0.00633
P1 0.00000 -0.28550 0.25000 1.00000 0.00747
P2 0.24240 -0.10890 0.13250 1.00000 0.00874
O1 0.45330 0.71520 0.53420 1.00000 0.00950
O2 0.09880 0.63750 0.24010 1.00000 0.01545
O3 0.32720 0.66330 0.10200 1.00000 0.01292
O4 0.12130 0.39740 0.31190 1.00000 0.01786
O5 0.22510 0.82200 0.31720 1.00000 0.01165
O6 0.31020 0.50210 0.37350 1.00000 0.01697