#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012100.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_9012100
loop_
_publ_author_name
'Mizota, T.'
'Kato, T.'
'Harada, K.'
_publ_section_title
;
 The crystal structure of masutomilite, Mn analogue of zinnwaldite
;
_journal_name_full               'Mineralogical Journal'
_journal_page_first              13
_journal_page_last               21
_journal_paper_doi               10.2465/minerj.13.13
_journal_volume                  13
_journal_year                    1986
_chemical_compound_source        'Tanakamiyama, Ohtsu, Japan'
_chemical_formula_sum
'Al1.64 F1.46 Fe0.12 H0.54 K0.861 Li1.27 Mn0.5 Na0.072 O10.54 Rb0.067 Si3.34'
_chemical_name_mineral           Masutomilite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.83
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.262
_cell_length_b                   9.102
_cell_length_c                   10.094
_cell_volume                     474.839
_database_code_amcsd             0014426
_exptl_crystal_density_diffrn    2.931
_cod_original_formula_sum
'(K.861 Na.072 Rb.067) Li1.27 Mn.5 Fe.12 Al1.64 Si3.34 O10.54 (F1.46 H.54)'
_cod_database_code               9012100
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
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
K 0.00000 0.50000 0.00000 0.86100 0.02723 K 0
Na 0.00000 0.50000 0.00000 0.07200 0.02723 Na 0
Rb 0.00000 0.50000 0.00000 0.06700 0.02723 Rb 0
LiM1 0.00000 -0.00810 0.50000 0.63500 0.01381 Li 0
MnM1 0.00000 -0.00810 0.50000 0.25000 0.01381 Mn 0
FeM1 0.00000 -0.00810 0.50000 0.05000 0.01381 Fe 0
AlM2 0.00000 0.31900 0.50000 0.98000 0.01229 Al 0
FeM2 0.00000 0.31900 0.50000 0.02000 0.01229 Fe 0
LiM3 0.50000 0.15870 0.50000 0.63500 0.01267 Li 0
MnM3 0.50000 0.15870 0.50000 0.25000 0.01267 Mn 0
FeM3 0.50000 0.15870 0.50000 0.05000 0.01267 Fe 0
SiT1 0.07510 0.16600 0.22820 0.89000 0.00684 Si 0
AlT1 0.07510 0.16600 0.22820 0.11000 0.00684 Al 0
SiT11 0.58520 0.32970 0.22870 0.78000 0.00988 Si 0
AlT11 0.58520 0.32970 0.22870 0.22000 0.00988 Al 0
O1 0.03960 -0.00340 0.17270 1.00000 0.01748 O 0
O2 0.31830 0.23460 0.17160 1.00000 0.02229 O 0
O22 0.82140 0.25730 0.16110 1.00000 0.01722 O 0
O3 0.11480 0.16990 0.39190 1.00000 0.01469 O 0
O33 0.65860 0.32190 0.39230 1.00000 0.00798 O 0
F 0.10880 0.46770 0.39840 0.73000 0.01115 F 0
O-H 0.10880 0.46770 0.39840 0.27000 0.01115 O 1
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
;
2023-05-10T18:53:50+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
;
2024-08-02T12:21:45+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014426
