#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004002.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_9004002
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: 1103
 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
'Al0.985 Ca1.27 Fe0.07 H2 K0.02 Mg4.51 Mn1.005 Na0.74 O24 Si7.08 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                 104.55
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8260
_cell_length_b                   18.0487
_cell_length_c                   5.2840
_cell_volume                     907.045
_database_code_amcsd             0004126
_exptl_crystal_density_diffrn    3.110
_cod_original_formula_sum
'Na.74 K.02 Ca1.27 Mn1.005 Mg4.51 Fe.07 Ti.01 Al.985 Si7.08 O24 H2'
_cod_database_code               9004002
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 0.10000 0.01127 Na 0
NaAm 0.04300 0.50000 0.10300 0.14000 0.03154 Na 0
NaA2 0.00000 0.47240 0.00000 0.18000 0.03217 Na 0
KA2 0.00000 0.47240 0.00000 0.01000 0.03217 K 0
CaM4B 0.00000 0.27360 0.50000 0.60500 0.01672 Ca 0
MnM4B 0.00000 0.27360 0.50000 0.34800 0.01672 Mn 0
CaM4*B 0.00000 0.25240 0.50000 0.03000 0.01279 Ca 0
MnM4*B 0.00000 0.25240 0.50000 0.01700 0.01279 Mn 0
MgM1 0.00000 0.08800 0.50000 0.93000 0.00671 Mg 0
Mn2+M1 0.00000 0.08800 0.50000 0.06000 0.00671 Mn 0
Fe2+M1 0.00000 0.08800 0.50000 0.01000 0.00671 Fe 0
MgM2 0.00000 0.17660 0.00000 0.89500 0.00697 Mg 0
Mn2+M2 0.00000 0.17660 0.00000 0.07500 0.00697 Mn 0
Fe3+M2 0.00000 0.17660 0.00000 0.01500 0.00697 Fe 0
Ti4+M2 0.00000 0.17660 0.00000 0.00500 0.00697 Ti 0
AlM2 0.00000 0.17660 0.00000 0.00500 0.00697 Al 0
Fe2+M2 0.00000 0.17660 0.00000 0.00500 0.00697 Fe 0
MgM3 0.00000 0.00000 0.00000 0.86000 0.00697 Mg 0
AlM3 0.00000 0.00000 0.00000 0.05500 0.00697 Al 0
Fe2+M3 0.00000 0.00000 0.00000 0.01000 0.00697 Fe 0
Mn2+M3 0.00000 0.00000 0.00000 0.00500 0.00697 Mn 0
SiT1 0.28150 0.08450 0.29600 0.77000 0.00633 Si 0
AlT1 0.28150 0.08450 0.29600 0.23000 0.00633 Al 0
SiT2 0.29110 0.17130 0.80320 1.00000 0.00646 Si 0
O1 0.11050 0.08600 0.21750 1.00000 0.00798 O 0
O2 0.12060 0.17230 0.72520 1.00000 0.00811 O 0
O3 0.10910 0.00000 0.71560 1.00000 0.00849 O 0
O4 0.36880 0.24780 0.78270 1.00000 0.01254 O 0
O5 0.34830 0.13690 0.10000 1.00000 0.01305 O 0
O6 0.34490 0.11530 0.59670 1.00000 0.01368 O 0
O7 0.34100 0.00000 0.27490 1.00000 0.01343 O 0
H 0.18800 0.00000 0.75900 1.00000 0.01722 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
;
2023-05-23T09:13:46+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 0004126
