#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001932.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_9001932
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: 12BA, from Bloom Lake, Quebec, Canada in an iron formation
;
_journal_name_full               'American Mineralogist'
_journal_page_first              458
_journal_page_last               475
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum
'Al0.08 Ca1.824 Fe2.711 H1.88 K0.016 Mg2.395 Mn0.04 Na0.12 O24 Si7.92 Ti0.002'
_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                 104.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.886
_cell_length_b                   18.171
_cell_length_c                   5.297
_cell_volume                     920.777
_database_code_amcsd             0001993
_exptl_crystal_density_diffrn    3.242
_cod_original_formula_sum
'Fe2.711 Mn.04 Mg2.395 Ti.002 Ca1.824 Na.12 Si7.92 Al.08 K.016 H1.88 O24'
_cod_database_code               9001932
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 0.55300 Fe 0
Mn1 0.00000 0.08860 0.50000 0.00600 Mn 0
Mg1 0.00000 0.08860 0.50000 0.44100 Mg 0
Fe2 0.00000 0.17840 0.00000 0.48800 Fe 0
Mn2 0.00000 0.17840 0.00000 0.01200 Mn 0
Mg2 0.00000 0.17840 0.00000 0.49900 Mg 0
Ti2 0.00000 0.17840 0.00000 0.00100 Ti 0
Fe3 0.00000 0.00000 0.00000 0.51500 Fe 0
Mg3 0.00000 0.00000 0.00000 0.48500 Mg 0
Fe4 0.00000 0.27670 0.50000 0.05700 Fe 0
Mn4 0.00000 0.27670 0.50000 0.00200 Mn 0
Mg4 0.00000 0.27670 0.50000 0.01500 Mg 0
Ca4 0.00000 0.27670 0.50000 0.91200 Ca 0
Na4 0.00000 0.27670 0.50000 0.01400 Na 0
Si1 0.28010 0.08390 0.29410 0.98000 Si 0
Al1 0.28010 0.08390 0.29410 0.02000 Al 0
Si2 0.28910 0.17040 0.80150 1.00000 Si 0
NaA(m) 0.05900 0.50000 0.05200 0.04600 Na 0
KA(m) 0.05900 0.50000 0.05200 0.00800 K 0
H 0.20500 0.00000 0.73600 0.94000 H 0
O1 0.11200 0.08690 0.21370 1.00000 O 0
O2 0.12050 0.17280 0.72210 1.00000 O 0
O3 0.11110 0.00000 0.71360 1.00000 O 0
O4 0.36690 0.24620 0.79170 1.00000 O 0
O5 0.34510 0.13280 0.09360 1.00000 O 0
O6 0.34260 0.11870 0.58450 1.00000 O 0
O7 0.33470 0.00000 0.29120 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
;
2023-05-23T09:16:29+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 0001993
