#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015578.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_9015578
loop_
_publ_author_name
'Mills, S. J.'
'Birch, W. D.'
'Kampf, A. R.'
'Christy, A. G.'
'Pluth, J. J.'
'Pring, A.'
'Raudsepp, M.'
'Chen, Y. S.'
_publ_section_title
;
 Kapundaite, (Na,Ca)2Fe3+4(PO4)4(OH)3*5H2O, a new phosphate species from
 Toms quarry, South Australia: Description and structural
 relationship to melonjosephite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              754
_journal_page_last               760
_journal_paper_doi               10.2138/am.2010.3466
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Toms quarry, South Australia'
_chemical_formula_sum            'Ca0.33 Fe2 H7 Na0.67 O12 P2'
_chemical_name_mineral           Kapundaite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.53
_cell_angle_beta                 99.24
_cell_angle_gamma                90.09
_cell_formula_units_Z            2
_cell_length_a                   6.317
_cell_length_b                   7.698
_cell_length_c                   9.768
_cell_volume                     451.224
_database_code_amcsd             0018799
_exptl_crystal_density_diffrn    2.954
_cod_original_formula_sum        '(Na.67 Ca.33) Fe2 P2 O12 H7'
_cod_database_code               9015578
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.43900 0.71840 0.42980 0.67000 0.05600 Na 0
Ca 0.43900 0.71840 0.42980 0.33000 0.05600 Ca 0
Fe1 0.50000 0.00000 0.00000 1.00000 0.01300 Fe 0
Fe2 0.00000 0.00000 0.00000 1.00000 0.01700 Fe 0
Fe3 0.79760 0.69720 0.17300 1.00000 0.02400 Fe 0
P1 0.17700 0.87850 0.71180 1.00000 0.01500 P 0
P2 0.27800 0.68680 0.10020 1.00000 0.02100 P 0
O1 0.83200 0.94000 0.32300 1.00000 0.02100 O 0
O2 0.15700 0.72300 0.57200 1.00000 0.02300 O 0
O3 0.01100 0.14300 0.20400 1.00000 0.03400 O 0
O4 0.41400 0.86100 0.80200 1.00000 0.04600 O 0
O5 0.48200 0.68600 0.19100 1.00000 0.01900 O 0
O6 0.11400 0.68300 0.19500 1.00000 0.02000 O 0
O7 0.77100 0.46300 0.03800 1.00000 0.02400 O 0
O8 0.26200 0.87100 0.05900 1.00000 0.01700 O 0
O-H 0.24200 0.16500 0.97600 1.00000 0.02700 O 1
Wat1 0.83100 0.61100 0.37200 1.00000 0.03500 O 2
Wat2 0.35100 0.39400 0.34900 1.00000 0.05000 O 2
Wat3 0.66900 0.97900 0.58400 1.00000 0.06000 O 2
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:11+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 0018799
