#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004004.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_9004004
loop_
_publ_author_name
'Oberti, R.'
'Camara, F.'
'Della Ventura, G.'
'Iezzi, G.'
'Benimoff, A. I.'
_publ_section_title
;
 Parvo-mangano-edenite, parvo-manganotremolite, and the solid solution
 between Ca and Mn2+ at the M4 site in amphiboles
 Sample: 1079
 Note: A and B occupancies invented to match formula
;
_journal_name_full               'American Mineralogist'
_journal_page_first              526
_journal_page_last               532
_journal_paper_doi               10.2138/am.2006.1905
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Grenville marble, Arnold open pit, St Lawrence Co, New York, USA'
_chemical_formula_sum
'Al0.76 Ca Fe0.04 H2 K0.02 Mg4.56 Mn1.27 Na0.64 O24 Si7.36 Ti0.01'
_chemical_name_mineral           Parvo-mangano-edenite
_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                 104.28
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.795
_cell_length_b                   18.047
_cell_length_c                   5.2869
_cell_volume                     905.691
_database_code_amcsd             0004128
_exptl_crystal_density_diffrn    3.125
_cod_original_formula_sum
'Na.64 K.02 Ca Mn1.27 Mg4.56 Fe.04 Al.76 Ti.01 Si7.36 O24 H2'
_cod_database_code               9004004
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaA 0.00000 0.50000 0.00000 0.07000 0.01330 Na 0
NaAm 0.04500 0.50000 0.10800 0.14500 0.04129 Na 0
NaA2 0.00000 0.47310 0.00000 0.14000 0.04015 Na 0
KA2 0.00000 0.47310 0.00000 0.01000 0.04015 K 0
CaM4B 0.00000 0.27260 0.50000 0.45000 0.01760 Ca 0
MnM4B 0.00000 0.27260 0.50000 0.45000 0.01760 Mn 0
CaM4*B 0.00000 0.25830 0.50000 0.05000 0.01545 Ca 0
MnM4*B 0.00000 0.25830 0.50000 0.05000 0.01545 Mn 0
MgM1 0.00000 0.08790 0.50000 0.94000 0.00836 Mg 0
Mn2+M1 0.00000 0.08790 0.50000 0.05500 0.00836 Mn 0
Fe2+M1 0.00000 0.08790 0.50000 0.00500 0.00836 Fe 0
MgM2 0.00000 0.17670 0.00000 0.91000 0.00747 Mg 0
Mn2+M2 0.00000 0.17670 0.00000 0.06000 0.00747 Mn 0
Fe3+M2 0.00000 0.17670 0.00000 0.01000 0.00747 Fe 0
AlM2 0.00000 0.17670 0.00000 0.01000 0.00747 Al 0
Ti4+M2 0.00000 0.17670 0.00000 0.00500 0.00747 Ti 0
Fe2+M2 0.00000 0.17670 0.00000 0.00500 0.00747 Fe 0
MgM3 0.00000 0.00000 0.00000 0.86000 0.00798 Mg 0
AlM3 0.00000 0.00000 0.00000 0.10000 0.00798 Al 0
Mn2+M3 0.00000 0.00000 0.00000 0.04000 0.00798 Mn 0
SiT1 0.28190 0.08440 0.29380 0.84000 0.00671 Si 0
AlT1 0.28190 0.08440 0.29380 0.16000 0.00671 Al 0
SiT2 0.29140 0.17110 0.80080 1.00000 0.00735 Si 0
O1 0.11110 0.08600 0.21750 1.00000 0.00861 O 0
O2 0.12090 0.17220 0.72480 1.00000 0.00887 O 0
O3 0.10970 0.00000 0.71460 1.00000 0.00899 O 0
O4 0.36920 0.24760 0.78240 1.00000 0.01317 O 0
O5 0.34850 0.13560 0.09520 1.00000 0.01418 O 0
O6 0.34540 0.11610 0.59190 1.00000 0.01456 O 0
O7 0.34110 0.00000 0.27670 1.00000 0.01381 O 0
H 0.20300 0.00000 0.76700 1.00000 0.01279 H 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
;
2023-05-23T09:13:41+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 0004128
