#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/22/9012218.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_9012218
loop_
_publ_author_name
'Hriljac, J. A.'
'Grey, C. P.'
'Cheetham, A. K.'
'VerNooy, P. D.'
'Torardi, C. C.'
_publ_section_title
;Synthesis and structure of KIn(OH)PO4: Chains of hydroxide-bridged InO4(OH)2
 octahedra
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              243
_journal_page_last               248
_journal_paper_doi               10.1006/jssc.1996.0174
_journal_volume                  123
_journal_year                    1996
_chemical_formula_structural     KIn(OH)PO4
_chemical_formula_sum            'H In2 K2 O10 P2'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.277
_cell_length_b                   9.339
_cell_length_c                   11.245
_cell_volume                     974.243
_database_code_amcsd             0013888
_exptl_crystal_density_diffrn    3.619
_cod_original_formula_sum        'K2 In2 P2 O10 H'
_cod_database_code               9012218
_amcsd_formula_title             KIn(OH)PO4
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1 0.01960 0.46870 0.09840 K 0
K2 -0.25840 0.13780 0.16490 K 0
In1 0.14813 0.10651 0.12268 In 0
In2 0.39842 0.15400 0.37663 In 0
P1 -0.06690 0.15990 -0.12220 P 0
P2 0.07950 0.31240 0.36920 P 0
O1 0.02990 0.20640 -0.01760 O 0
O2 0.49900 0.27290 0.23620 O 0
O3 0.57130 0.00300 0.36570 O 0
O4 0.24440 0.32180 0.38060 O 0
O-h5 0.28850 0.01940 0.25310 O 0
O-h6 0.24160 -0.03860 0.00070 O 0
O7 0.51100 0.25500 0.51950 O 0
O8 0.03510 0.21880 0.26150 O 0
O9 -0.02660 -0.03390 0.15360 O 0
O10 0.27990 0.29080 0.09620 O 0
H 0.31000 -0.07000 0.24000 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:44:30+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:46+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh5' -> 'O-h5'
'Oh6' -> 'O-h6'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013888
