#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/51/9005160.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_9005160
loop_
_publ_author_name
'Oberti, R.'
'Ghose, S.'
_publ_section_title
;
 Crystal-chemistry of a complex Mn-bearing alkali amphibole
 ("tirodite") on the verge of exsolution
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1153
_journal_page_last               1160
_journal_volume                  5
_journal_year                    1993
_chemical_formula_sum
;Al0.11 Ca0.388 F0.4 Fe0.72 H1.6 K0.03 Li0.06 Mg4.008 Mn0.948 Na1.168 O23.6
 Si7.88
;
_chemical_name_mineral           Parvowinchite
_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                 103.51
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.704
_cell_length_b                   17.990
_cell_length_c                   5.297
_cell_volume                     899.136
_database_code_amcsd             0006506
_exptl_crystal_density_diffrn    3.120
_cod_original_formula_sum
'Na1.168 K.03 Fe.72 Mg4.008 Li.06 Mn.948 Ca.388 Si7.88 Al.11 O23.6 F.4 H1.6'
_cod_database_code               9005160
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
NaA 0.00000 0.50000 0.00000 0.10000 0.07966 Na 0
KA 0.00000 0.50000 0.00000 0.01000 0.07966 K 0
NaAm 0.05590 0.50000 0.12010 0.10000 0.03230 Na 0
KAm 0.05590 0.50000 0.12010 0.01000 0.03230 K 0
FeM1 0.00000 0.08810 0.50000 0.14400 0.00760 Fe 0
MgM1 0.00000 0.08810 0.50000 0.76800 0.00760 Mg 0
LiM1 0.00000 0.08810 0.50000 0.01200 0.00760 Li 0
MnM1 0.00000 0.08810 0.50000 0.07600 0.00760 Mn 0
FeM2 0.00000 0.18020 0.00000 0.14400 0.00684 Fe 0
MgM2 0.00000 0.18020 0.00000 0.76800 0.00684 Mg 0
LiM2 0.00000 0.18020 0.00000 0.01200 0.00684 Li 0
MnM2 0.00000 0.18020 0.00000 0.07600 0.00684 Mn 0
FeM3 0.00000 0.00000 0.00000 0.14400 0.00697 Fe 0
MgM3 0.00000 0.00000 0.00000 0.76800 0.00697 Mg 0
LiM3 0.00000 0.00000 0.00000 0.01200 0.00697 Li 0
MnM3 0.00000 0.00000 0.00000 0.07600 0.00697 Mn 0
CaM4 0.00000 0.27170 0.50000 0.09700 0.01722 Ca 0
NaM4 0.00000 0.27170 0.50000 0.21700 0.01722 Na 0
MnM4 0.00000 0.27170 0.50000 0.14200 0.01722 Mn 0
MgM4 0.00000 0.27170 0.50000 0.04200 0.01722 Mg 0
CaM4* 0.00000 0.25980 0.50000 0.09700 0.00912 Ca 0
NaM4* 0.00000 0.25980 0.50000 0.21700 0.00912 Na 0
MnM4* 0.00000 0.25980 0.50000 0.14200 0.00912 Mn 0
MgM4* 0.00000 0.25980 0.50000 0.04200 0.00912 Mg 0
SiT1 0.28330 0.08500 0.28840 0.98500 0.00570 Si 0
AlT1 0.28330 0.08500 0.28840 0.01370 0.00570 Al 0
SiT2 0.29120 0.17070 0.79640 0.98500 0.00633 Si 0
AlT2 0.29120 0.17070 0.79640 0.01370 0.00633 Al 0
O1 0.11260 0.08690 0.21310 1.00000 0.00073 O 0
O2 0.11970 0.17050 0.72750 1.00000 0.00887 O 0
O3 0.11020 0.00000 0.71080 0.80000 0.00937 O 0
F 0.11020 0.00000 0.71080 0.20000 0.00937 F 0
O4 0.36700 0.24890 0.79020 1.00000 0.01241 O 0
O5 0.34970 0.13120 0.08100 1.00000 0.01064 O 0
O6 0.34500 0.11940 0.57690 1.00000 0.01127 O 0
O7 0.33980 0.00000 0.28890 1.00000 0.01153 O 0
H 0.19360 0.00000 0.75260 0.80000 0.01659 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:29+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 0006506
