#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9011077
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H17 O4 P'
_chemical_name_mineral           C9H17O4P
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.00
_cell_angle_gamma                90
_cell_length_a                   12.385
_cell_length_b                   6.590
_cell_length_c                   13.394
_cell_volume                     1082.541
_[local]_cod_data_source_file    08634.cif
_[local]_cod_data_source_block   global
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
C1 0.56980 -0.20860 0.33850 0.03330
C2 0.44720 -0.17170 0.30840 0.03740
C3 0.42850 -0.05940 0.20850 0.03320
C4 0.31250 0.00810 0.17070 0.04460
C5 0.30800 0.12510 0.07260 0.05460
C6 0.38670 0.30490 0.08210 0.05500
C7 0.50360 0.23900 0.12180 0.04130
C8 0.50550 0.12710 0.22060 0.02910
C9 0.60640 -0.22160 0.45000 0.05410
HO2 0.73870 0.22180 0.34180 0.08900
HO3 0.66120 -0.41520 0.31010 0.10300
HO4 0.50380 0.33110 0.30280 0.09800
H2a 0.42070 -0.09900 0.35980 0.04700
H2b 0.40820 -0.29260 0.30390 0.06100
H3 0.45530 -0.14740 0.16120 0.04000
H4a 0.28950 0.08400 0.22890 0.04400
H4b 0.26650 -0.11060 0.16150 0.05400
H5a 0.23310 0.17590 0.05060 0.07100
H5b 0.32490 0.03560 0.01360 0.06600
H6a 0.36440 0.40210 0.13840 0.07000
H6b 0.38650 0.35360 0.01830 0.06500
H7a 0.55740 0.35130 0.13640 0.06700
H7b 0.53060 0.14550 0.07770 0.04300
H9a 0.68970 -0.25070 0.46380 0.07600
H9b 0.59430 -0.09910 0.48100 0.08400
H9c 0.56890 -0.31220 0.47910 0.08100
O1 0.70080 -0.06190 0.19700 0.03770
O2 0.69660 0.13260 0.36070 0.04010
O3 0.59300 -0.39390 0.28900 0.04530
O4 0.46930 0.25060 0.29700 0.03760
P 0.63259 0.00341 0.27519 0.02850