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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009878.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_9009878
loop_
_publ_author_name
'Abrahams, S. C.'
_publ_section_title
;
 Ferromagnetic and crystal structure of ludlamite, Fe3(PO4)2*4(H2O), at 4.2 K
 Sample: T = 4.2 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2230
_journal_page_last               2237
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'Fe3 H8 O12 P2'
_chemical_name_mineral           Ludlamite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.728
_cell_angle_gamma                90
_cell_length_a                   10.541
_cell_length_b                   4.638
_cell_length_c                   9.285
_cell_volume                     446.002
_diffrn_ambient_temperature      4.2
_exptl_crystal_density_diffrn    3.199
_[local]_cod_chemical_formula_sum_orig 'Fe3 P2 O12 H8'
_cod_database_code               9009878
_amcsd_database_code             AMCSD#0013219
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.00000 0.00000 0.00000 0.00228
Fe2 0.17270 0.07290 0.32870 0.00329
P 0.45240 0.97240 0.23720 0.00380
O1 0.03530 0.78370 0.20030 0.00811
O2 0.40860 0.15440 0.09890 0.00494
O3 0.33240 0.85150 0.29190 0.00418
O4 0.03440 0.35510 0.35960 0.00887
O5 0.17020 0.24120 0.09920 0.00494
O6 0.32650 0.38460 0.45390 0.00481
H1 0.14290 0.43210 0.06390 0.02862
H2 0.26500 0.20350 0.09180 0.02026
H3 0.33040 0.56760 0.39530 0.01798
H4 0.40640 0.27800 0.44430 0.01684