#------------------------------------------------------------------------------
#$Date: 2023-07-06 21:05:47 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001939.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_9001939
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: C80, NMNH 168215, from Goose Creek Quarry, Leesburg, Virginia,
 in an alteration of hornblende, 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
;Al0.02 Ca1.952 Cl0.006 F0.01 Fe4.104 H1.868 K0.048 Mg0.742 Mn0.18 Na0.024 O24
 Si7.98 Ti0.004
;
_chemical_name_mineral           Ferro-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                   9.986
_cell_length_b                   18.296
_cell_length_c                   5.306
_cell_volume                     937.308
_database_code_amcsd             0002000
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe4.104 Mn.18 Mg.742 Ti.004 Ca1.952 Na.024 Si7.98 Al.02 K.048 H1.868 O24 F.01
 Cl.006
;
_cod_database_code               9001939
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 0.08910 0.50000 0.82700 Fe 0
Mn1 0.00000 0.08910 0.50000 0.02300 Mn 0
Mg1 0.00000 0.08910 0.50000 0.15000 Mg 0
Fe2 0.00000 0.17920 0.00000 0.79200 Fe 0
Mn2 0.00000 0.17920 0.00000 0.06400 Mn 0
Mg2 0.00000 0.17920 0.00000 0.14200 Mg 0
Ti2 0.00000 0.17920 0.00000 0.00200 Ti 0
Fe3 0.00000 0.00000 0.00000 0.84200 Fe 0
Mg3 0.00000 0.00000 0.00000 0.15800 Mg 0
Fe4 0.00000 0.27790 0.50000 0.01200 Fe 0
Mn4 0.00000 0.27790 0.50000 0.00300 Mn 0
Ca4 0.00000 0.27790 0.50000 0.97600 Ca 0
Na4 0.00000 0.27790 0.50000 0.00900 Na 0
Si1 0.27890 0.08360 0.29270 0.99500 Si 0
Al1 0.27890 0.08360 0.29270 0.00500 Al 0
Si2 0.28880 0.16970 0.80070 1.00000 Si 0
NaA(m) 0.02200 0.50000 0.04700 0.00300 Na 0
KA(m) 0.02200 0.50000 0.04700 0.02400 K 0
H 0.17700 0.00000 0.76000 0.93400 H 0
O1 0.11290 0.08740 0.21450 1.00000 O 0
O2 0.12170 0.17350 0.72030 1.00000 O 0
O3 0.11060 0.00000 0.71200 0.99200 O 0
F3 0.11060 0.00000 0.71200 0.00500 F 0
Cl3 0.11060 0.00000 0.71200 0.00300 Cl 0
O4 0.36710 0.24470 0.79140 1.00000 O 0
O5 0.34380 0.13190 0.09410 1.00000 O 0
O6 0.34240 0.11860 0.58330 1.00000 O 0
O7 0.33250 0.00000 0.29330 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
;
2023-05-23T09:16:32+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 0002000
