#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001921.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_9001921
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: C78, NMNH 93728 from Greiner, Zillertal, Austria in act-talc rock
 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
'Al0.138 Ca1.774 Fe0.594 H1.976 K0.01 Mg4.43 Mn0.02 Na0.132 O24 Si7.952'
_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                 104.58
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.833
_cell_length_b                   18.078
_cell_length_c                   5.282
_cell_volume                     908.697
_database_code_amcsd             0001982
_exptl_crystal_density_diffrn    3.032
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
'Fe.594 Mn.02 Mg4.43 Al.138 Ca1.774 Na.132 Si7.952 K.01 H1.976 O24'
_cod_database_code               9001921
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 0.08780 0.50000 0.10600 Fe 0
Mn1 0.00000 0.08780 0.50000 0.00200 Mn 0
Mg1 0.00000 0.08780 0.50000 0.89200 Mg 0
Fe2 0.00000 0.17710 0.00000 0.09400 Fe 0
Mn2 0.00000 0.17710 0.00000 0.00500 Mn 0
Mg2 0.00000 0.17710 0.00000 0.85600 Mg 0
Al2 0.00000 0.17710 0.00000 0.04500 Al 0
Fe3 0.00000 0.00000 0.00000 0.09200 Fe 0
Mg3 0.00000 0.00000 0.00000 0.90800 Mg 0
Fe4 0.00000 0.27680 0.50000 0.05100 Fe 0
Mn4 0.00000 0.27680 0.50000 0.00300 Mn 0
Mg4 0.00000 0.27680 0.50000 0.01300 Mg 0
Ca4 0.00000 0.27680 0.50000 0.88700 Ca 0
Na4 0.00000 0.27680 0.50000 0.04600 Na 0
Si1 0.28050 0.08410 0.29550 0.98800 Si 0
Al1 0.28050 0.08410 0.29550 0.01200 Al 0
Si2 0.28900 0.17090 0.80320 1.00000 Si 0
NaA(m) 0.02000 0.50000 0.02500 0.02000 Na 0
KA(m) 0.02000 0.50000 0.02500 0.00500 K 0
H 0.18600 0.00000 0.75800 0.98800 H 0
O1 0.11170 0.08630 0.21680 1.00000 O 0
O2 0.11930 0.17150 0.72440 1.00000 O 0
O3 0.11000 0.00000 0.71490 1.00000 O 0
O4 0.36620 0.24740 0.79120 1.00000 O 0
O5 0.34660 0.13380 0.09690 1.00000 O 0
O6 0.34380 0.11820 0.58720 1.00000 O 0
O7 0.33720 0.00000 0.28990 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
;
2023-05-23T09:16:37+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 0001982
