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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009877.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_9009877
loop_
_publ_author_name
'Abrahams, S. C.'
'Bernstein, J. L.'
_publ_section_title
;
 Crystal structure of paramagnetic ludlamite, Fe3(PO4)2*4(H2O), at 298 K
 Sample: T = 298 K
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              2223
_journal_page_last               2229
_journal_paper_doi               10.1063/1.1727026
_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                 100.430
_cell_angle_gamma                90
_cell_length_a                   10.541
_cell_length_b                   4.646
_cell_length_c                   9.324
_cell_formula_units_Z            2
_cell_volume                     449.084
_database_code_amcsd             0012981
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.177
_cod_original_formula_sum        'Fe3 P2 O12 H8'
_cod_database_code               9009877
loop_
_space_group_symop_operation_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 ?
Fe2 0.17324 0.06801 0.32881 ?
P 0.45353 0.96908 0.23790 ?
O1 0.03450 0.78470 0.19760 ?
O2 0.40870 0.15650 0.10070 ?
O3 0.33260 0.85430 0.29070 ?
O4 0.03570 0.35180 0.35880 ?
O5 0.17080 0.24220 0.10190 ?
O6 0.32820 0.38730 0.45630 ?
H1 0.14900 0.41400 0.05900 0.03166
H2 0.24400 0.16100 0.09400 0.03166
H3 0.34100 0.56700 0.39800 0.03166
H4 0.37700 0.28700 0.45300 0.03166
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012981
