#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012529.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_9012529
loop_
_publ_author_name
'Tang, X.'
'Jones, A.'
'Lachgar, A.'
'Gross, B. J.'
'Yarger, J. L.'
_publ_section_title
;
 Synthesis, crystal structure, NMR studies, and thermal stability of mixed iron-indium
 phosphates with quasi-one-dimensional frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6032
_journal_page_last               6038
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Ca2 H4 In O13 P3'
_chemical_name_mineral           Ca2In(PO4)(HPO4)2*H2O
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.55
_cell_angle_gamma                90
_cell_length_a                   7.573
_cell_length_b                   15.838
_cell_length_c                   9.3126
_cell_volume                     1023.934
_[local]_cod_data_source_file    12512.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ca2 In P3 O13 H4'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ca 0.27075 0.49214 0.56442 1.00000 0.01420
In 0.25000 0.25000 0.50000 1.00000 0.00816
P1 0.00000 0.40189 0.25000 1.00000 0.00760
P2 0.17460 0.14741 0.15174 1.00000 0.00940
O1 0.03300 0.45590 0.12890 1.00000 0.01840
O2 0.18420 0.34950 0.33740 1.00000 0.01790
O3 0.08270 0.06060 0.12000 1.00000 0.02080
O4 0.26510 0.16100 0.32780 1.00000 0.02140
O5 0.04450 0.21940 0.06220 1.00000 0.01670
O-h6 0.33350 0.13780 0.08290 1.00000 0.01960
Ow7 0.50000 0.59760 0.75000 1.00000 0.02070
H1 0.36000 0.18400 0.06000 1.00000 0.03000
H21 0.60000 0.62600 0.77000 0.50000 0.03000
H22 0.54000 0.62200 0.70000 0.50000 0.02000