#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013812.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_9013812
loop_
_publ_author_name
'Kampf, A. R.'
'Rossman, G. R.'
'Steele, I. M.'
'Pluth, J. J.'
'Dunning, G. E.'
'Walstrom, R. E.'
_publ_section_title
;
 Devitoite, a new heterophyllosilicate mineral with
 astrophyllite-like layers from eastern Fresno County, California
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              29
_journal_page_last               40
_journal_paper_doi               10.3749/canmin.48.1.29
_journal_volume                  48
_journal_year                    2010
_chemical_compound_source
'Big Creek, eastern Fresno County, California'
_chemical_formula_sum            'C H4 Ba6 Fe9 O41 P2 Si8'
_chemical_name_mineral           Devitoite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.337
_cell_angle_beta                 96.757
_cell_angle_gamma                103.233
_cell_formula_units_Z            1
_cell_length_a                   5.3437
_cell_length_b                   11.6726
_cell_length_c                   14.680
_cell_volume                     883.961
_database_code_amcsd             0006313
_exptl_crystal_density_diffrn    4.293
_cod_original_formula_sum        'Ba6 P2 O41 C Fe9 Si8 H4'
_cod_database_code               9013812
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
Ba1 0.51890 0.94340 0.64460 1.00000 0.04400 Ba 0
Ba2 0.16650 0.26870 0.59720 1.00000 0.03500 Ba 0
Ba3 0.82160 0.55290 0.64130 1.00000 0.04600 Ba 0
P 0.34200 0.66100 0.53200 1.00000 0.02900 P 0
O16 0.17100 0.73200 0.56900 1.00000 0.04400 O 0
O17 0.68000 0.33100 0.57200 1.00000 0.05800 O 0
O18 0.60600 0.73300 0.56900 1.00000 0.04100 O 0
O19 0.28600 0.53400 0.55800 1.00000 0.07200 O 0
C 0.00000 0.00000 0.50000 1.00000 0.06000 C 0
O20 0.23200 0.04300 0.54100 0.50000 0.03400 O 0
O21 0.04000 0.03400 0.58600 0.50000 0.00500 O 0
O22 0.82900 0.03700 0.53500 0.50000 0.07000 O 0
Fe1 0.13120 0.28400 0.98290 1.00000 0.02900 Fe 0
Fe2 0.71040 0.42710 0.99210 1.00000 0.02900 Fe 0
Fe3 0.56550 0.14250 0.98680 1.00000 0.03100 Fe 0
Fe4 0.00000 0.00000 0.00000 1.00000 0.03300 Fe 0
Fe5 0.72710 0.27040 0.78750 1.00000 0.03000 Fe 0
Si1 0.14800 0.10490 0.79810 1.00000 0.02200 Si 0
Si2 0.03100 0.83780 0.82250 1.00000 0.02800 Si 0
Si3 0.46900 0.70850 0.82640 1.00000 0.02200 Si 0
Si4 0.31900 0.43950 0.80600 1.00000 0.02400 Si 0
O1 0.20000 0.13200 0.91000 1.00000 0.03400 O 0
O2 0.77500 0.27800 0.91300 1.00000 0.02700 O 0
O3 0.06800 0.85000 0.93200 1.00000 0.01600 O 0
O-H4 0.36300 0.01500 0.07200 1.00000 0.04000 O 1
O-H5 0.07400 0.42600 0.07000 1.00000 0.03000 O 1
O6 0.49200 0.28800 0.06200 1.00000 0.02600 O 0
O7 0.34900 0.43200 0.91700 1.00000 0.03600 O 0
O8 0.73800 0.76600 0.78500 1.00000 0.06100 O 0
O9 0.02500 0.38700 0.75500 1.00000 0.05700 O 0
O10 0.23800 0.77400 0.78600 1.00000 0.05800 O 0
O11 0.91100 0.14800 0.75100 1.00000 0.07000 O 0
O12 0.51500 0.38500 0.76000 1.00000 0.04700 O 0
O13 0.06700 0.95900 0.77500 1.00000 0.06100 O 0
O14 0.38100 0.57600 0.78300 1.00000 0.08400 O 0
O15 0.40100 0.14800 0.75300 1.00000 0.05700 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:39+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
;
2024-08-02T12:21:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH4' -> 'O-H4'
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006313
