#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017549.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_9017549
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        'Gambatesa mine, Val Graveglia, Liguria, Italy'
_chemical_formula_sum            'As0.7 Ca0.062 H Mn3.938 O13 Si3.22 V0.08'
_chemical_name_mineral           Tiragalloite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.475
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6783
_cell_length_b                   19.9075
_cell_length_c                   7.5750
_cell_volume                     1002.489
_database_code_amcsd             0019902
_exptl_crystal_density_diffrn    3.808
_cod_data_source_file            inputs/fixed/downloads/18/18352.cif
_cod_data_source_block           18352
_cod_original_formula_sum        'Mn3.938 Ca.062 Si3.22 As.7 V.08 O13 H'
_cod_database_code               9017549
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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
Mn1 0.25888 0.64825 -0.14680 1.00000 0.00929 Mn 0
Mn2 -0.45780 0.58405 0.54562 1.00000 0.00894 Mn 0
Mn3 0.76249 0.50952 0.24390 0.93800 0.01063 Mn 0
Ca3 0.76249 0.50952 0.24390 0.06200 0.01063 Ca 0
Mn4 0.05119 0.74619 0.13817 1.00000 0.01148 Mn 0
SiT1 0.23096 0.36814 0.08013 1.00000 0.00682 Si 0
SiT2 0.26756 0.52089 0.16161 1.00000 0.00635 Si 0
SiT3 0.04853 0.59791 0.44118 1.00000 0.00664 Si 0
AsT4 0.42991 0.30164 -0.21229 0.70000 0.00689 As 0
SiT4 0.42991 0.30164 -0.21229 0.22000 0.00689 Si 0
VT4 0.42991 0.30164 -0.21229 0.08000 0.00689 V 0
O1 0.26980 0.23819 -0.18420 1.00000 0.01080 O 0
O2 0.46290 0.31992 -0.41890 1.00000 0.01270 O 0
O3 0.64660 0.28808 -0.08970 1.00000 0.01600 O 0
O4 0.31760 0.36971 -0.12090 1.00000 0.01040 O 0
O5 0.03070 0.32440 0.07190 1.00000 0.01070 O 0
O6 0.41440 0.34328 0.22020 1.00000 0.01060 O 0
O7 0.17740 0.44612 0.11480 1.00000 0.01160 O 0
O8 0.30240 0.55379 -0.02510 1.00000 0.01080 O 0
O9 0.45870 0.51549 0.30780 1.00000 0.00900 O 0
O10 0.08690 0.55892 0.25510 1.00000 0.01040 O 0
O11 0.05160 0.67846 0.38600 1.00000 0.01380 O 0
O12 0.22240 0.58598 0.60220 1.00000 0.00900 O 0
O13 -0.16670 0.56929 0.47770 1.00000 0.00990 O 0
H11 0.11000 0.70500 0.48700 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
;
2023-05-23T09:22:05+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 0019902
