#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016656.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_9016656
loop_
_publ_author_name
'Barkley, M. C.'
'Yang, H.'
'Downs, R. T.'
_publ_section_title
;
 Kozulite, a Mn-rich alkali amphibole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i83
_journal_page_last               i83
_journal_paper_doi               10.1107/S1600536810046015
_journal_volume                  66
_journal_year                    2010
_chemical_compound_source
'Tanohata mine, Iwate Prefecture, Tohoku Region, Honshu Island, Japan'
_chemical_formula_sum
'Ca0.18 H2 K0.208 Mg2.305 Mn2.915 Na2.344 O24 Si8'
_chemical_name_mineral           Kozulite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.034
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9024
_cell_length_b                   18.1117
_cell_length_c                   5.2992
_cell_volume                     922.040
_database_code_amcsd             0017887
_exptl_crystal_density_diffrn    3.228
_cod_original_formula_sum
'K.208 Na2.344 Ca.18 Mn2.915 Mg2.305 Si8 O24 H2'
_cod_database_code               9016656
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
KAM 0.52110 0.00000 0.05337 0.10400 0.01495 K 0
NaAM* 0.55616 0.00000 0.12976 0.18700 0.01495 Na 0
NaA2 0.50000 -0.02152 0.00000 0.07300 0.01495 Na 0
NaA1 0.53855 -0.01917 0.10320 0.05600 0.01495 Na 0
NaM4 0.00000 0.27152 0.50000 0.80000 0.02191 Na 0
CaM4 0.00000 0.27152 0.50000 0.09000 0.02191 Ca 0
MnM4 0.00000 0.27152 0.50000 0.11000 0.02191 Mn 0
MnM1 0.00000 0.08447 0.50000 0.45300 0.00933 Mn 0
MgM1 0.00000 0.08447 0.50000 0.54700 0.00933 Mg 0
MnM2 0.00000 0.18224 0.00000 0.76600 0.00935 Mn 0
MgM2 0.00000 0.18224 0.00000 0.23400 0.00935 Mg 0
MnM3 0.00000 0.00000 0.00000 0.25700 0.00682 Mn 0
MgM3 0.00000 0.00000 0.00000 0.74300 0.00682 Mg 0
Si1 0.28233 0.08429 0.28706 1.00000 0.00858 Si 0
Si2 0.28734 0.16909 0.79054 1.00000 0.00908 Si 0
O1 0.11555 0.08452 0.21268 1.00000 0.01077 O 0
O2 0.11918 0.16575 0.71697 1.00000 0.01460 O 0
O-H3 0.10330 0.00000 0.71178 1.00000 0.01309 O 1
O4 0.35819 0.24732 0.79012 1.00000 0.01786 O 0
O5 0.34710 0.12714 0.07418 1.00000 0.01335 O 0
O6 0.34473 0.11704 0.57692 1.00000 0.01358 O 0
O7 0.34279 0.00000 0.28842 1.00000 0.01545 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
;
2023-05-10T18:57:15+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 0017887
