#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017547.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_9017547
loop_
_publ_author_name
'Nagashima, M.'
'Armbruster, T.'
_publ_section_title
;
 Ardennite, tiragalloite and medaite: structural control of (As5+,V5+,Si4+)O4
 tetrahedra in silicates
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              55
_journal_page_last               71
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Salm-Chateau, Ardennes, Belgium'
_chemical_formula_sum
'Al5.022 As0.833 Ca0.69 Cu0.07 H6 Mg0.84 Mn3.31 O28 Si5.04 V0.195'
_chemical_name_mineral           Ardennite-(As)
_space_group_IT_number           59
_space_group_name_Hall           '-P 2c 2bc'
_space_group_name_H-M_alt        'P n m m :2'
_symmetry_space_group_name_H-M   'P n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7163
_cell_length_b                   5.8131
_cell_length_c                   18.5199
_cell_volume                     938.380
_database_code_amcsd             0019900
_exptl_crystal_density_diffrn    3.673
_cod_data_source_file            inputs/fixed/downloads/18/18350.cif
_cod_data_source_block           18350
_cod_original_sg_symbol_H-M      'P n m m'
_cod_original_formula_sum
'(Mn3.31 Ca.69) Al5.022 Mg.84 Cu.07 V.195 Si5.04 As.833 O28 H6'
_cod_database_code               9017547
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
x,1/2-y,z
-x,1/2+y,-z
-x,1/2+y,1/2+z
x,1/2-y,1/2-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
MnA1 0.94486 0.25000 0.15532 0.79000 0.01014 Mn 0
CaA1 0.94486 0.25000 0.15532 0.21000 0.01014 Ca 0
MnA2 0.39566 0.75000 0.15998 0.86500 0.00949 Mn 0
CaA2 0.39566 0.75000 0.15998 0.13500 0.00949 Ca 0
AlM1 0.00000 0.00000 0.00000 1.00000 0.00570 Al 0
AlM2 0.50000 0.00000 0.00000 1.00000 0.00698 Al 0
AlM3 0.67916 -0.00151 0.25000 0.51100 0.00767 Al 0
MgM3 0.67916 -0.00151 0.25000 0.42000 0.00767 Mg 0
CuM3 0.67916 -0.00151 0.25000 0.03500 0.00767 Cu 0
VM3 0.67916 -0.00151 0.25000 0.03400 0.00767 V 0
SiT1 0.76474 0.75000 0.09695 1.00000 0.00363 Si 0
SiT2 0.27693 0.25000 0.09523 1.00000 0.00626 Si 0
SiT3 0.34294 0.25000 0.25000 1.00000 0.00808 Si 0
AsT4 0.04243 0.75000 0.25000 0.83300 0.00637 As 0
VT4 0.04243 0.75000 0.25000 0.12700 0.00637 V 0
SiT4 0.04243 0.75000 0.25000 0.04000 0.00637 Si 0
O1 0.12881 0.02530 -0.08282 1.00000 0.00851 O 0
O2 0.62411 -0.01905 -0.08292 1.00000 0.00852 O 0
O3 0.11086 0.25000 0.05260 1.00000 0.00880 O 0
O4 0.61717 0.75000 0.04181 1.00000 0.00840 O 0
O5 0.92758 -0.00810 0.25000 1.00000 0.01230 O 0
O6 0.44487 0.01100 0.25000 1.00000 0.01220 O 0
O7 0.68104 0.75000 0.17757 1.00000 0.01150 O 0
O8 0.22317 0.25000 0.18086 1.00000 0.01010 O 0
O9 0.15183 0.75000 0.17639 1.00000 0.01350 O 0
O10 0.11259 0.75000 0.03231 1.00000 0.00790 O 0
O11 0.61341 0.25000 0.03609 1.00000 0.00800 O 0
O12 0.69784 0.25000 0.18253 1.00000 0.01250 O 0
H10 0.12600 0.75000 0.08450 1.00000 0.05000 H 0
H11 0.71880 0.25000 0.01800 1.00000 0.05000 H 0
H12 0.65700 0.25000 0.13370 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
;
2023-05-23T09:22:03+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 0019900
