#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000571.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_9000571
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              692
_journal_page_last               702
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Al Ca H9 Mg O13 P2'
_chemical_name_mineral           Overite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.723
_cell_length_b                   18.746
_cell_length_c                   7.107
_cell_volume                     1961.513
_exptl_crystal_density_diffrn    2.506
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_582'
_[local]_cod_chemical_formula_sum_orig 'Ca Mg Al P2 O13 H9'
_cod_database_code               9000571
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-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_U_iso_or_equiv
Ca 0.00588 0.24948 0.24240 0.01646
Mg 0.12809 0.50033 0.75180 0.01355
Al 0.25686 0.25054 0.24900 0.00823
P1 0.38899 0.34886 0.49360 0.00912
P2 0.12512 0.34936 0.50560 0.00925
O1 0.34310 0.31920 0.67070 0.01646
O2 0.35660 0.30740 0.31770 0.01064
O3 0.49200 0.33180 0.51040 0.01469
O4 0.37380 0.42850 0.47660 0.01583
O5 0.15510 0.30600 0.68080 0.01368
O6 0.17130 0.32240 0.32540 0.01520
O7 0.02220 0.33120 0.48620 0.01153
O8 0.13900 0.42890 0.53040 0.01317
O-H 0.25490 0.29120 -0.00040 0.01064
Wat1 0.26830 0.50800 0.74950 0.01786
Wat2 -0.01290 0.49520 0.75270 0.02318
Wat3 0.13350 0.42100 0.95910 0.01887
Wat4 0.11820 0.57920 0.54360 0.01849