#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001935.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_9001935
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: C59, AMNH 44973, from Cumberland, Rhode Island in a quartzite
 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
;Al0.282 Ca1.736 F0.048 Fe2.823 H1.894 K0.024 Mg1.979 Mn0.336 Na0.176 O23.952
 Si7.792 Ti0.006
;
_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                 104.62
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.890
_cell_length_b                   18.194
_cell_length_c                   5.306
_cell_volume                     923.841
_database_code_amcsd             0001996
_exptl_crystal_density_diffrn    3.277
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe2.823 Mn.336 Mg1.979 Al.282 Ti.006 Ca1.736 Na.176 Si7.792 K.024 H1.894
 O23.952 F.048
;
_cod_database_code               9001935
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 0.08880 0.50000 0.55700 Fe 0
Mn1 0.00000 0.08880 0.50000 0.04100 Mn 0
Mg1 0.00000 0.08880 0.50000 0.40200 Mg 0
Fe2 0.00000 0.17840 0.00000 0.51600 Fe 0
Mn2 0.00000 0.17840 0.00000 0.11000 Mn 0
Mg2 0.00000 0.17840 0.00000 0.33500 Mg 0
Al2 0.00000 0.17840 0.00000 0.03700 Al 0
Ti2 0.00000 0.17840 0.00000 0.00300 Ti 0
Fe3 0.00000 0.00000 0.00000 0.54100 Fe 0
Mg3 0.00000 0.00000 0.00000 0.45900 Mg 0
Fe4 0.00000 0.27670 0.50000 0.06800 Fe 0
Mn4 0.00000 0.27670 0.50000 0.01700 Mn 0
Mg4 0.00000 0.27670 0.50000 0.02300 Mg 0
Ca4 0.00000 0.27670 0.50000 0.86800 Ca 0
Na4 0.00000 0.27670 0.50000 0.02400 Na 0
Si1 0.28030 0.08400 0.29410 0.94800 Si 0
Al1 0.28030 0.08400 0.29410 0.05200 Al 0
Si2 0.28960 0.17030 0.80180 1.00000 Si 0
NaA(m) 0.02500 0.50000 0.06300 0.06400 Na 0
KA(m) 0.02500 0.50000 0.06300 0.01200 K 0
H 0.19700 0.00000 0.73400 0.94700 H 0
O1 0.11170 0.08680 0.21490 1.00000 O 0
O2 0.12090 0.17290 0.72210 1.00000 O 0
O3 0.11060 0.00000 0.71360 0.97600 O 0
F3 0.11060 0.00000 0.71360 0.02400 F 0
O4 0.36700 0.24640 0.79010 1.00000 O 0
O5 0.34550 0.13360 0.09510 1.00000 O 0
O6 0.34320 0.11840 0.58610 1.00000 O 0
O7 0.33510 0.00000 0.28870 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
;
2023-05-23T09:16:34+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 0001996
