#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000982.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_9000982
loop_
_publ_author_name
'Filut, M. A.'
'Rule, A. C.'
'Bailey, S. W.'
_publ_section_title
;
 Crystal structure refinement of anandite-2Or, a barium-
 and sulfur-bearing trioctahedral mica
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1298
_journal_page_last               1308
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum
'Al0.21 Ba1.91 Fe7.82 H4 K0.064 Mg0.61 Mn0.16 Na0.026 O22 S2 Si5.2'
_chemical_name_mineral           Anandite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.439
_cell_length_b                   9.509
_cell_length_c                   19.878
_cell_volume                     1028.079
_database_code_amcsd             0001004
_exptl_crystal_density_diffrn    4.192
_cod_original_formula_sum
'(Ba1.91 K.064 Na.026) Mg.61 Fe7.82 Al.21 Mn.16 Si5.2 O22 S2 H4'
_cod_database_code               9000982
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,-y,z
-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
Ba 0.66790 0.00000 0.25530 0.95500 0.02584 Ba 0
K 0.66790 0.00000 0.25530 0.03200 0.02584 K 0
Na 0.66790 0.00000 0.25530 0.01300 0.02584 Na 0
MgM1 0.00000 0.00000 0.00000 0.53000 0.00925 Mg 0
FeM1 0.00000 0.00000 0.00000 0.40000 0.00925 Fe 0
AlM1 0.00000 0.00000 0.00000 0.07000 0.00925 Al 0
FeM2 0.50000 0.50000 0.00000 1.00000 0.01051 Fe 0
FeM3 0.00000 0.65590 0.00000 1.00000 0.01115 Fe 0
FeM4 0.50000 0.16900 0.00000 0.81000 0.01013 Fe 0
MgM4 0.50000 0.16900 0.00000 0.04000 0.01013 Mg 0
MnM4 0.50000 0.16900 0.00000 0.08000 0.01013 Mn 0
AlM4 0.50000 0.16900 0.00000 0.07000 0.01013 Al 0
SiT1 0.16650 0.16170 0.13870 1.00000 0.00874 Si 0
SiT2 0.67010 0.66670 0.14030 0.30000 0.01393 Si 0
FeT2 0.67010 0.66670 0.14030 0.70000 0.01393 Fe 0
O1 0.15930 0.16250 0.05760 1.00000 0.00950 O 0
O2 0.67620 0.66880 0.05060 1.00000 0.01330 O 0
O3 0.41240 0.22930 0.17060 1.00000 0.02989 O 0
O4 0.92640 0.76710 0.17340 1.00000 0.02736 O 0
O5 0.16380 0.00000 0.16560 1.00000 0.05003 O 0
O6 0.66210 0.50000 0.18110 1.00000 0.03344 O 0
O-H 0.66740 0.00000 0.05090 1.00000 0.01216 O 1
S 0.16650 0.50000 0.08380 1.00000 0.02381 S 0
HS 0.67090 0.00000 0.09030 1.00000 0.02533 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:46:56+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 0001004
