#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001933.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_9001933
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: C60, 12BA, from Bloom Lake, Quebec, Canada in an iron formation
 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
;Al0.072 Ca1.872 Cl0.02 F0.048 Fe2.673 H1.886 K0.004 Mg2.405 Mn0.042 Na0.096
 O23.932 Si7.928
;
_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                 104.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.900
_cell_length_b                   18.198
_cell_length_c                   5.299
_cell_volume                     923.716
_database_code_amcsd             0001994
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe2.673 Mn.042 Mg2.405 Ca1.872 Na.096 Si7.928 Al.072 K.004 H1.886 O23.932
 F.048 Cl.02
;
_cod_database_code               9001933
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 0.08860 0.50000 0.52200 Fe 0
Mn1 0.00000 0.08860 0.50000 0.00500 Mn 0
Mg1 0.00000 0.08860 0.50000 0.47300 Mg 0
Fe2 0.00000 0.17840 0.00000 0.53200 Fe 0
Mn2 0.00000 0.17840 0.00000 0.01500 Mn 0
Mg2 0.00000 0.17840 0.00000 0.45200 Mg 0
Fe3 0.00000 0.00000 0.00000 0.49500 Fe 0
Mg3 0.00000 0.00000 0.00000 0.50500 Mg 0
Fe4 0.00000 0.27690 0.50000 0.03500 Fe 0
Mn4 0.00000 0.27690 0.50000 0.00100 Mn 0
Mg4 0.00000 0.27690 0.50000 0.02500 Mg 0
Ca4 0.00000 0.27690 0.50000 0.93600 Ca 0
Na4 0.00000 0.27690 0.50000 0.00300 Na 0
Si1 0.28000 0.08380 0.29380 0.98200 Si 0
Al1 0.28000 0.08380 0.29380 0.01800 Al 0
Si2 0.28900 0.17030 0.80140 1.00000 Si 0
NaA(m) 0.03400 0.50000 0.09000 0.04500 Na 0
KA(m) 0.03400 0.50000 0.09000 0.00200 K 0
H 0.20600 0.00000 0.76500 0.94300 H 0
O1 0.11200 0.08680 0.21490 1.00000 O 0
O2 0.12060 0.17260 0.72120 1.00000 O 0
O3 0.11070 0.00000 0.71420 0.96600 O 0
F3 0.11070 0.00000 0.71420 0.02400 F 0
Cl3 0.11070 0.00000 0.71420 0.01000 Cl 0
O4 0.36680 0.24610 0.79160 1.00000 O 0
O5 0.34530 0.13290 0.09430 1.00000 O 0
O6 0.34280 0.11860 0.58460 1.00000 O 0
O7 0.33460 0.00000 0.29200 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
;
2023-05-23T09:16:24+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 0001994
