#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001930.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_9001930
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: C28, 11B, from Luce Lake, Labrador, 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
;Al0.02 Ca1.78 Cl0.036 F0.046 Fe2.755 H1.88 K0.012 Mg2.395 Mn0.03 Na0.076
 O23.918 Si7.98
;
_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                 104.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.891
_cell_length_b                   18.200
_cell_length_c                   5.296
_cell_volume                     922.790
_database_code_amcsd             0001991
_exptl_crystal_density_diffrn    3.234
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe2.755 Mn.03 Mg2.395 Ca1.78 Na.076 Si7.98 Al.02 K.012 H1.88 O23.918 F.046
 Cl.036
;
_cod_database_code               9001930
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 0.08850 0.50000 0.53400 Fe 0
Mn1 0.00000 0.08850 0.50000 0.00400 Mn 0
Mg1 0.00000 0.08850 0.50000 0.46200 Mg 0
Fe2 0.00000 0.17840 0.00000 0.53400 Fe 0
Mn2 0.00000 0.17840 0.00000 0.01000 Mn 0
Mg2 0.00000 0.17840 0.00000 0.45600 Mg 0
Fe3 0.00000 0.00000 0.00000 0.48300 Fe 0
Mg3 0.00000 0.00000 0.00000 0.51700 Mg 0
Fe4 0.00000 0.27650 0.50000 0.06800 Fe 0
Mn4 0.00000 0.27650 0.50000 0.00100 Mn 0
Mg4 0.00000 0.27650 0.50000 0.02100 Mg 0
Ca4 0.00000 0.27650 0.50000 0.89000 Ca 0
Na4 0.00000 0.27650 0.50000 0.02000 Na 0
Si1 0.28010 0.08380 0.29340 0.99500 Si 0
Al1 0.28010 0.08380 0.29340 0.00500 Al 0
Si2 0.28910 0.17010 0.80090 1.00000 Si 0
NaA(m) 0.05200 0.50000 0.06900 0.01800 Na 0
KA(m) 0.05200 0.50000 0.06900 0.00600 K 0
H 0.19100 0.00000 0.75100 0.94000 H 0
O1 0.11210 0.08690 0.21430 1.00000 O 0
O2 0.12070 0.17250 0.72170 1.00000 O 0
O3 0.11090 0.00000 0.71350 0.95900 O 0
F3 0.11090 0.00000 0.71350 0.02300 F 0
Cl3 0.11090 0.00000 0.71350 0.01800 Cl 0
O4 0.36670 0.24610 0.79110 1.00000 O 0
O5 0.34550 0.13270 0.09400 1.00000 O 0
O6 0.34310 0.11840 0.58370 1.00000 O 0
O7 0.33490 0.00000 0.29140 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
;
2023-05-23T09:16:36+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 0001991
