#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001927.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_9001927
loop_
_publ_author_name
'Evans, B. W.'
'Yang, H.'
_publ_section_title
;Fe-Mg order-disorder in tremolite-actinolite-ferro-actinolite at ambient and
 high temperature Sample: C79, NMNH 156831, from Green Monster Mine, Alaska in
 uralite from cpx after heating at 700 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
;Al3.806 Ca1.898 Cl0.014 F0.184 Fe1.94 H1.844 K0.066 Mg2.964 Mn0.046 Na0.212
 O23.802 Si4.312 Ti0.012
;
_chemical_name_mineral           Actinolite
_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                 104.79
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.886
_cell_length_b                   18.150
_cell_length_c                   5.300
_cell_volume                     919.476
_database_code_amcsd             0001988
_exptl_crystal_density_diffrn    3.169
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe1.94 Mn.046 Mg2.964 Al3.806 Ti.012 Ca1.898 Na.212 Si4.312 K.066 H1.844
 O23.802 F.184 Cl.014
;
_cod_database_code               9001927
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_type_symbol
_atom_site_attached_hydrogens
Fe1 0.00000 0.08850 0.50000 0.37500 Fe 0
Mn1 0.00000 0.08850 0.50000 0.00600 Mn 0
Mg1 0.00000 0.08850 0.50000 0.61900 Mg 0
Fe2 0.00000 0.17760 0.00000 0.38600 Fe 0
Mn2 0.00000 0.17760 0.00000 0.01500 Mn 0
Mg2 0.00000 0.17760 0.00000 0.53400 Mg 0
Al2 0.00000 0.17760 0.00000 0.05900 Al 0
Ti2 0.00000 0.17760 0.00000 0.00600 Ti 0
Fe3 0.00000 0.00000 0.00000 0.34400 Fe 0
Mg3 0.00000 0.00000 0.00000 0.65600 Mg 0
Fe4 0.00000 0.27780 0.50000 0.03700 Fe 0
Mn4 0.00000 0.27780 0.50000 0.00200 Mn 0
Mg4 0.00000 0.27780 0.50000 0.00100 Mg 0
Ca4 0.00000 0.27780 0.50000 0.94900 Ca 0
Na4 0.00000 0.27780 0.50000 0.01100 Na 0
Si1 0.28000 0.08410 0.29610 0.07800 Si 0
Al1 0.28000 0.08410 0.29610 0.92200 Al 0
Si2 0.28910 0.17090 0.80430 1.00000 Si 0
NaA(m) 0.02600 0.50000 0.06600 0.09500 Na 0
KA(m) 0.02600 0.50000 0.06600 0.03300 K 0
H 0.17200 0.00000 0.74400 0.92200 H 0
O1 0.11170 0.08670 0.21600 1.00000 O 0
O2 0.12000 0.17240 0.72420 1.00000 O 0
O3 0.10890 0.00000 0.71420 0.90100 O 0
F3 0.10890 0.00000 0.71420 0.09200 F 0
Cl3 0.10890 0.00000 0.71420 0.00700 Cl 0
O4 0.36640 0.24700 0.79200 1.00000 O 0
O5 0.34640 0.13450 0.09870 1.00000 O 0
O6 0.34430 0.11860 0.58870 1.00000 O 0
O7 0.33600 0.00000 0.29020 1.00000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:16:30+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 0001988
