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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009860.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_9009860
loop_
_publ_author_name
'Baur, W. H.'
'Rao, B. R.'
_publ_section_title
;
 The crystal structure of metavauxite
;
_journal_name_full               'Die Naturwissenschaften'
_journal_page_first              561
_journal_page_last               561
_journal_volume                  54
_journal_year                    1967
_chemical_formula_sum            'Al2 Fe H18 O18 P2'
_chemical_name_mineral           Metavauxite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.9
_cell_angle_gamma                90
_cell_length_a                   10.22
_cell_length_b                   9.56
_cell_length_c                   6.94
_cell_volume                     671.625
_database_code_amcsd             0012432
_exptl_crystal_density_diffrn    2.363
_cod_original_formula_sum        'Fe Al2 P2 O18 H18'
_cod_database_code               9009860
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
Fe 0.00000 0.00000 0.00000 0.01520
Al 0.51100 0.25400 0.12900 0.00887
P 0.32800 0.53800 0.07400 0.01140
O1 0.39300 0.40000 0.02700 0.00887
O2 0.38800 0.59800 0.27000 0.01267
O3 0.33800 0.64200 0.91000 0.01140
O4 0.18000 0.50700 0.07800 0.01140
O-H5 0.50700 0.32300 0.37900 0.01013
Wat6 0.35700 0.13800 0.15000 0.01393
Wat7 0.03200 0.10200 0.28600 0.01773
Wat8 0.12300 0.35500 0.37900 0.01520
Wat9 0.83000 0.36500 0.42800 0.02153