#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/19/9001937.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_9001937
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: C51, ID4-4C, from Isua Belt, East Greenland, 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
;Al0.028 Ca1.814 Cl0.026 F0.048 Fe3.17 H1.872 K0.004 Mg1.906 Mn0.092 Na0.038
 O23.926 Si7.972
;
_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                 104.64
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.903
_cell_length_b                   18.211
_cell_length_c                   5.299
_cell_volume                     924.614
_database_code_amcsd             0001998
_exptl_crystal_density_diffrn    3.281
_exptl_crystal_thermal_history   'after heating at 700 C'
_cod_original_formula_sum
;Fe3.17 Mn.092 Mg1.906 Ca1.814 Na.038 Si7.972 Al.028 K.004 H1.872 O23.926
 F.048 Cl.026
;
_cod_database_code               9001937
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 0.08870 0.50000 0.61000 Fe 0
Mn1 0.00000 0.08870 0.50000 0.01100 Mn 0
Mg1 0.00000 0.08870 0.50000 0.37900 Mg 0
Fe2 0.00000 0.17850 0.00000 0.61200 Fe 0
Mn2 0.00000 0.17850 0.00000 0.03100 Mn 0
Mg2 0.00000 0.17850 0.00000 0.35700 Mg 0
Fe3 0.00000 0.00000 0.00000 0.59000 Fe 0
Mg3 0.00000 0.00000 0.00000 0.41000 Mg 0
Fe4 0.00000 0.27660 0.50000 0.06800 Fe 0
Mn4 0.00000 0.27660 0.50000 0.00400 Mn 0
Mg4 0.00000 0.27660 0.50000 0.01200 Mg 0
Ca4 0.00000 0.27660 0.50000 0.90700 Ca 0
Na4 0.00000 0.27660 0.50000 0.00900 Na 0
Si1 0.27990 0.08380 0.29300 0.99300 Si 0
Al1 0.27990 0.08380 0.29300 0.00700 Al 0
Si2 0.28910 0.17000 0.80070 1.00000 Si 0
NaA(m) 0.03500 0.50000 0.04000 0.01000 Na 0
KA(m) 0.03500 0.50000 0.04000 0.00200 K 0
H 0.19400 0.00000 0.76500 0.93600 H 0
O1 0.11220 0.08690 0.21440 1.00000 O 0
O2 0.12110 0.17280 0.72070 1.00000 O 0
O3 0.11110 0.00000 0.71280 0.96300 O 0
F3 0.11110 0.00000 0.71280 0.02400 F 0
Cl3 0.11110 0.00000 0.71280 0.01300 Cl 0
O4 0.36690 0.24570 0.79060 1.00000 O 0
O5 0.34490 0.13260 0.09280 1.00000 O 0
O6 0.34290 0.11840 0.58360 1.00000 O 0
O7 0.33440 0.00000 0.29130 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
;
2023-05-23T09:16:31+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 0001998
