#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/15/9011578.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_9011578
loop_
_publ_author_name
'Moore, P. B.'
'Shen, J.'
_publ_section_title
;
 An X-ray structural study of cacoxenite, a mineral phosphate
 Locality: Avant's Claim, near Shady, Polk County, Arkansas, USA
;
_journal_name_full               Nature
_journal_page_first              356
_journal_page_last               358
_journal_volume                  306
_journal_year                    1983
_chemical_formula_sum            'Al4 Fe21 H43.92 O110 P17'
_chemical_name_mineral           Cacoxenite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   27.559
_cell_length_b                   27.559
_cell_length_c                   10.550
_cell_volume                     6939.209
_[local]_cod_data_source_file    10893.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Al4 Fe21 P17 O110 H43.92'
_cod_database_code               9011578
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+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_occupancy
_atom_site_U_iso_or_equiv
Al1 0.66667 0.33333 0.25000 1.00000 0.00380
Al2 0.38310 0.01070 0.75000 1.00000 0.00127
Fe1 0.47590 0.11400 0.25000 1.00000 0.01013
Fe2 0.65420 0.09400 0.75000 1.00000 0.01520
Fe3 0.57170 0.23300 0.75000 1.00000 0.01013
Fe4 0.54000 0.05250 0.10250 1.00000 0.00887
Fe5 0.67580 0.22290 0.60660 1.00000 0.01013
P1 0.66667 0.33333 0.56200 1.00000 0.00633
O1 0.66667 0.33333 0.42200 1.00000 0.00633
O2 0.60600 0.29790 0.61400 1.00000 0.00127
P2 0.65550 0.11290 0.25000 1.00000 0.00253
O3 0.67310 0.06720 0.25000 1.00000 0.01140
O4 0.70630 0.17090 0.25000 1.00000 0.01013
O5 0.62030 0.10220 0.12800 1.00000 0.01140
P3 0.40610 0.01070 0.04900 1.00000 0.00127
O6 0.38390 0.01710 -0.07700 1.00000 0.00127
O7 0.35910 -0.03980 0.11900 1.00000 0.01393
O8 0.42560 0.06500 0.12200 1.00000 0.00887
O9 0.45720 -0.00010 0.03100 1.00000 0.00127
P4 0.55220 0.16570 0.00000 1.00000 0.00253
O10 0.52390 0.17060 0.12200 1.00000 0.00760
O11 0.52840 0.18170 -0.11300 1.00000 0.00127
O12 0.54030 0.10530 -0.02100 1.00000 0.00633
O13 0.61550 0.20620 0.01500 1.00000 0.00253
O-H1 0.66800 0.14960 0.61500 1.00000 0.01267
OX1 0.51440 0.07400 0.25000 1.00000 0.01140
O-HX2 0.51720 0.26460 0.75000 1.00000 0.00380
OX3 0.62940 0.21500 0.75000 1.00000 0.00127
O-HX4 0.55200 0.00250 0.25000 1.00000 0.01140
Wat1 0.42700 0.15600 0.25000 1.00000 0.02280
Wat2 0.57000 0.07900 0.75000 1.00000 0.01013
Wat3 0.32500 0.03400 0.75000 1.00000 0.02913
Wat4 0.37600 0.26200 0.75000 1.00000 0.02660
Wat5 0.44300 0.09400 0.75000 1.00000 0.02026
Wat6 0.62000 0.25600 0.25000 0.50000 0.08612
Wat6d 0.65600 0.25900 0.25000 0.50000 0.14565
Wat7 0.51000 0.26900 0.04700 1.00000 0.01520