#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004003.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_9004003
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 Locality: amphibole, Grenville
 marble, Arnold open pit, St Lawrence Co, New York, USA Sample: 1104 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
'amphibole, Grenville marble, Arnold open pit, St Lawrence Co, New York, USA'
_chemical_formula_sum
'Al0.51 Ca1.13 Fe0.04 H2 K0.01 Mg4.21 Mn1.04 Na0.48 O24 Si7.52'
_chemical_name_mineral           Parvo-manganotremolite
_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                 104.19
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7807
_cell_length_b                   18.0548
_cell_length_c                   5.2928
_cell_volume                     906.130
_database_code_amcsd             0004127
_exptl_crystal_density_diffrn    3.040
_cod_original_formula_sum
'Na.48 K.01 Ca1.13 Mn1.04 Mg4.21 Fe.04 Al.51 Si7.52 O24 H2'
_cod_database_code               9004003
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 0.05000 0.02432 Na 0
NaAm 0.04300 0.50000 0.10600 0.10500 0.04268 Na 0
KAm 0.04300 0.50000 0.10600 0.00500 0.04268 K 0
NaA2 0.00000 0.47140 0.00000 0.09000 0.02938 Na 0
CaM4B 0.00000 0.27130 0.50000 0.56500 0.01798 Ca 0
MnM4B 0.00000 0.27130 0.50000 0.41500 0.01798 Mn 0
NaM4B 0.00000 0.27130 0.50000 0.02000 0.01798 Na 0
MgM1 0.00000 0.08780 0.50000 0.94000 0.00747 Mg 0
Mn2+M1 0.00000 0.08780 0.50000 0.06000 0.00747 Mn 0
MgM2 0.00000 0.17670 0.00000 0.93500 0.00785 Mg 0
Mn2+M2 0.00000 0.17670 0.00000 0.04500 0.00785 Mn 0
Fe2+M2 0.00000 0.17670 0.00000 0.01500 0.00785 Fe 0
Fe3+M2 0.00000 0.17670 0.00000 0.00500 0.00785 Fe 0
MgM3 0.00000 0.00000 0.00000 0.46000 0.00798 Mg 0
AlM3 0.00000 0.00000 0.00000 0.03000 0.00798 Al 0
SiT1 0.28220 0.08430 0.29230 0.88000 0.00633 Si 0
AlT1 0.28220 0.08430 0.29230 0.12000 0.00633 Al 0
SiT2 0.29130 0.17100 0.79950 1.00000 0.00697 Si 0
O1 0.11150 0.08590 0.21650 1.00000 0.00811 O 0
O2 0.12040 0.17200 0.72390 1.00000 0.00874 O 0
O3 0.11030 0.00000 0.71470 1.00000 0.00823 O 0
O4 0.36910 0.24770 0.78300 1.00000 0.01305 O 0
O5 0.34820 0.13490 0.09300 1.00000 0.01254 O 0
O6 0.34550 0.11690 0.58800 1.00000 0.01292 O 0
O7 0.34070 0.00000 0.27830 1.00000 0.01292 O 0
H 0.20400 0.00000 0.76800 1.00000 0.02609 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
;
2023-05-23T09:13:49+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 0004127
