#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/32/9013280.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_9013280
loop_
_publ_author_name
'Nagashima, M.'
'Rahmoun, N. S.'
'Alekseev, E. V.'
'Geiger, C. A.'
'Armbruster, T.'
'Akasaka, M.'
_publ_section_title
;
 Crystal chemistry of macfallite: Relationships to sursassite and pumpellyite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1851
_journal_page_last               1857
_journal_paper_doi               10.2138/am.2008.2935
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Manganese Lake, Copper Harbor, Keweenaw County, Michigan'
_chemical_formula_structural     Ca2(Mn,Al)3(SiO4)(Si2O7)(OH)3
_chemical_formula_sum
'Al0.27 Ca2 Cu0.03 H3 Mg0.09 Mn2.511 O14 Si3 V0.009'
_chemical_name_mineral           Macfallite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.75
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.959
_cell_length_b                   6.072
_cell_length_c                   10.218
_cell_volume                     519.794
_database_code_amcsd             0004767
_exptl_crystal_density_diffrn    3.458
_cod_original_formula_sum
'Ca2 Mn2.511 Al.27 Mg.09 Cu.03 V.009 Si3 O14 H3'
_cod_database_code               9013280
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
Ca1 0.16700 0.25000 0.31340 1.00000 0.00950 Ca 0
Ca2 0.29490 0.25000 0.68130 1.00000 0.00960 Ca 0
MnMn1 0.50000 0.00000 0.50000 0.83700 0.00750 Mn 0
AlMn1 0.50000 0.00000 0.50000 0.09000 0.00750 Al 0
MgMn1 0.50000 0.00000 0.50000 0.03000 0.00750 Mg 0
CuMn1 0.50000 0.00000 0.50000 0.01000 0.00750 Cu 0
VMn1 0.50000 0.00000 0.50000 0.00300 0.00750 V 0
MnMn2 0.50000 0.00000 0.00000 0.83700 0.00570 Mn 0
AlMn2 0.50000 0.00000 0.00000 0.09000 0.00570 Al 0
MgMn2 0.50000 0.00000 0.00000 0.03000 0.00570 Mg 0
CuMn2 0.50000 0.00000 0.00000 0.01000 0.00570 Cu 0
VMn2 0.50000 0.00000 0.00000 0.00300 0.00570 V 0
MnMn3 0.00000 0.50000 0.00000 0.83700 0.00710 Mn 0
AlMn3 0.00000 0.50000 0.00000 0.09000 0.00710 Al 0
MgMn3 0.00000 0.50000 0.00000 0.03000 0.00710 Mg 0
CuMn3 0.00000 0.50000 0.00000 0.01000 0.00710 Cu 0
VMn3 0.00000 0.50000 0.00000 0.00300 0.00710 V 0
Si1 0.30800 0.75000 0.18910 1.00000 0.00870 Si 0
Si2 0.20740 0.75000 0.80400 1.00000 0.00780 Si 0
Si3 0.16300 0.75000 0.49820 1.00000 0.00710 Si 0
O1 0.25850 0.52120 0.49880 1.00000 0.00940 O 0
O2 0.19370 0.53400 0.16220 1.00000 0.01060 O 0
O3 0.31530 0.52890 0.83580 1.00000 0.00990 O 0
O4 0.42130 0.75000 0.09290 1.00000 0.01740 O 0
O5 0.44440 0.75000 0.34850 1.00000 0.01120 O 0
O6 0.08660 0.25000 0.93480 1.00000 0.01010 O 0
O7 0.43950 0.25000 0.38060 1.00000 0.01150 O 0
O8 0.07260 0.75000 0.87610 1.00000 0.01060 O 0
O9 0.09990 0.75000 0.63260 1.00000 0.00990 O 0
O10 -0.00710 0.75000 0.36100 1.00000 0.01200 O 0
O11 0.39830 0.25000 0.06310 1.00000 0.01680 O 0
H6 0.20320 0.25000 0.97800 1.00000 0.05000 H 0
H10 -0.00200 0.75000 0.26660 1.00000 0.05000 H 0
H11 0.40500 0.25000 0.16090 1.00000 0.05000 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
;
2023-05-23T09:21:21+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 0004767
