#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017163.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_9017163
loop_
_publ_author_name
'Hu, Z. B.'
'Wang, C. X.'
'Tong, C. Q.'
'Huang, Y. X.'
'Pan, Y.'
'Mi, J. X.'
_publ_section_title
;
 Crystal structure and magnetic property of synthetic gengenbachite,
 KH8(Fe2.66Al0.34)(PO4)6*6H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              223
_journal_page_last               232
_journal_volume                  51
_journal_year                    2013
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.338 Fe2.662 H20.001 K O30 P6'
_chemical_name_mineral           Gengenbachite
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.044
_cell_length_b                   9.044
_cell_length_c                   16.706
_cell_volume                     1183.380
_database_code_amcsd             0020142
_exptl_crystal_density_diffrn    2.478
_cod_data_source_file            inputs/fixed/downloads/07/07375.cif
_cod_data_source_block           07375
_cod_original_formula_sum        'K (Fe2.662 Al.338) P6 O30 H20.001'
_cod_database_code               9017163
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+y,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K(1) 0.33333 0.66667 0.32379 1.00000 0.04360 K 0
Fe(1) 0.00000 0.00000 0.50015 0.84300 0.00880 Fe 0
Al(1) 0.00000 0.00000 0.50015 0.15700 0.00880 Al 0
Fe(2) 0.66667 0.33333 0.30388 0.88600 0.00710 Fe 0
Al(2) 0.66667 0.33333 0.30388 0.11400 0.00710 Al 0
Fe(3) 0.66667 0.33333 0.58153 0.93300 0.00850 Fe 0
Al(3) 0.66667 0.33333 0.58153 0.06700 0.00850 Al 0
P(1) 0.38400 0.27486 0.44078 1.00000 0.01050 P 0
O(1) 0.45570 0.24810 0.51730 1.00000 0.01600 O 0
O(2) 0.19230 0.15600 0.43850 1.00000 0.01910 O 0
O(3) 0.41820 0.46340 0.43940 1.00000 0.02030 O 0
O(4) 0.45900 0.24970 0.36590 1.00000 0.01990 O 0
P(2) 0.44168 0.47529 0.66906 1.00000 0.01320 P 0
O(5) 0.47210 0.59790 0.73620 1.00000 0.01570 O 0
O(6) 0.28330 0.29570 0.68560 1.00000 0.02520 O 0
O(7) 0.59750 0.46240 0.65580 1.00000 0.01770 O 0
O(8) 0.39070 0.53340 0.59280 0.33300 0.02940 O 0
O-H(8) 0.39070 0.53340 0.59280 0.66700 0.02940 O 0
Ow(1) 0.01910 0.18310 0.57760 1.00000 0.01870 O 0
Ow(2) 0.11330 0.30580 0.30050 1.00000 0.03490 O 0
H(1) 0.08600 0.23600 0.61300 1.00000 0.05000 H 0
H(2) -0.05600 0.20500 0.56600 1.00000 0.05000 H 0
H(3) 0.13230 0.25840 0.34830 1.00000 0.05000 H 0
H(4) 0.02600 0.30700 0.28900 1.00000 0.05000 H 0
H(5) 0.37020 0.46860 0.48750 1.00000 0.05000 H 0
H(6) 0.27580 0.24790 0.72610 1.00000 0.05000 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
;
2023-05-23T09:20:31+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020142
