#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016218.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_9016218
loop_
_publ_author_name
'Hager, S. L.'
'Leverett, P.'
'Williams, P. A.'
'Mills, S. J.'
'Hibbs, D. E.'
'Raudsepp, M.'
'Kampf, A. R.'
'Birch, W. D.'
_publ_section_title
;
 The single-crystal X-ray structures of bariopharmacosiderite-C,
 bariopharmacosiderite-Q and natropharmacosiderite
 Note: sample Bariopharmacosiderite-C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1477
_journal_page_last               1485
_journal_paper_doi               10.3749/canmin.48.5.1477
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source        'Robinson's Reef, Clunes, Victoria, Australia'
_chemical_formula_sum
'Al0.04 As2.16 Ba0.468 Fe3.96 H9.04 K0.039 Na0.021 O18.52 P0.84'
_chemical_name_mineral           Bariopharmacosiderite
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.942
_cell_length_b                   7.942
_cell_length_c                   7.942
_cell_volume                     500.945
_database_code_amcsd             0019790
_exptl_crystal_density_diffrn    2.591
_cod_original_formula_sum
'Ba.468 K.039 Na.021 (Fe3.96 Al.04) O18.52 (As2.16 P.84) H9.04'
_cod_database_code               9016218
loop_
_space_group_symop_operation_xyz
x,y,z
-z,x,-y
-y,z,-x
-x,y,-z
x,-z,-y
z,-y,-x
y,-x,-z
x,z,y
z,y,x
y,x,z
-z,-x,y
-y,-z,x
-x,-y,z
z,-x,-y
y,-z,-x
x,-y,-z
-x,z,-y
-z,y,-x
-y,x,-z
-x,-z,y
-z,-y,x
-y,-x,z
z,x,y
y,z,x
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
FeFe 0.01600 0.01600 0.01600 -0.00180 -0.00180 -0.00180
AlFe 0.01600 0.01600 0.01600 -0.00180 -0.00180 -0.00180
O-h2 0.01000 0.01000 0.01000 0.00000 0.00000 0.00000
AsAs 0.00800 0.02500 0.02500 0.00000 0.00000 0.00000
PAs 0.00800 0.02500 0.02500 0.00000 0.00000 0.00000
O1 0.02900 0.03600 0.03600 0.00300 0.00300 0.00500
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
BaBa 0.00000 0.50000 0.50000 0.15600 0.01600 Ba 0
KBa 0.00000 0.50000 0.50000 0.01300 0.01600 K 0
NaBa 0.00000 0.50000 0.50000 0.00700 0.01600 Na 0
FeFe 0.14310 0.14310 0.14310 0.99000 0.01600 Fe 0
AlFe 0.14310 0.14310 0.14310 0.01000 0.01600 Al 0
O-h2 0.88800 0.88800 0.88800 1.00000 0.01000 O 0
AsAs 0.50000 0.00000 0.00000 0.72000 0.01900 As 0
PAs 0.50000 0.00000 0.00000 0.28000 0.01900 P 0
O1 0.12400 0.38700 0.12400 1.00000 0.03100 O 0
H 0.83100 0.83100 0.83100 1.00000 0.01400 H 0
Wat1 0.68800 0.68800 0.68800 0.18000 0.03000 O 2
Wat2 0.19800 0.50000 0.50000 0.30000 0.03000 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
;
2023-05-10T18:56:49+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 0019790
2 AMCSD 0020842
