#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017550.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_9017550
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        'Molinello, Val Graveglia, Liguria, Italy'
_chemical_formula_sum            'As0.175 Ca0.15 H Mn5.85 O19 Si5.23 V0.595'
_chemical_name_mineral           Medaite
_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                 95.309
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7079
_cell_length_b                   28.8700
_cell_length_c                   7.5754
_cell_volume                     1460.736
_database_code_amcsd             0019903
_exptl_crystal_density_diffrn    3.741
_cod_data_source_file            inputs/fixed/downloads/18/18353.cif
_cod_data_source_block           18353
_cod_original_cell_volume        1460.737
_cod_original_formula_sum        'Mn5.85 Ca.15 Si5.23 V.595 As.175 O19 H'
_cod_database_code               9017550
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 0.37011 0.02233 0.15464 1.00000 0.01270 Mn 0
Mn2 0.68234 0.31735 0.02437 1.00000 0.01340 Mn 0
Mn3 0.45590 0.13620 0.22327 1.00000 0.01350 Mn 0
Mn4 0.66860 0.08722 0.91799 1.00000 0.01430 Mn 0
Mn5 0.14129 0.07612 0.44308 0.85000 0.01650 Mn 0
Ca5 0.14129 0.07612 0.44308 0.15000 0.01650 Ca 0
Mn6 0.47417 0.25292 0.31001 1.00000 0.01620 Mn 0
SiT1 0.69630 0.16640 0.59000 1.00000 0.01210 Si 0
SiT2 0.64270 0.06206 0.51550 1.00000 0.01150 Si 0
SiT3 0.86460 0.01194 0.22830 1.00000 0.01080 Si 0
SiT4 0.81580 -0.09424 0.16390 1.00000 0.01090 Si 0
SiT5 1.03650 -0.14586 -0.11450 1.00000 0.01180 Si 0
VT6 0.49437 0.21308 0.88117 0.59500 0.01310 V 0
AsT6 0.49437 0.21308 0.88117 0.17500 0.01310 As 0
SiT6 0.49437 0.21308 0.88117 0.23000 0.01310 Si 0
O1 0.65740 0.25717 0.85810 1.00000 0.01580 O 0
O2 0.45150 0.20247 1.08810 1.00000 0.01650 O 0
O3 0.27860 0.22578 0.76030 1.00000 0.02000 O 0
O4 0.60850 0.16409 0.78790 1.00000 0.01440 O 0
O5 0.51420 0.18465 0.45170 1.00000 0.01470 O 0
O6 0.89250 0.19769 0.60310 1.00000 0.01460 O 0
O7 0.75590 0.11254 0.54890 1.00000 0.01680 O 0
O8 0.44900 0.06951 0.37550 1.00000 0.01220 O 0
O9 0.60000 0.04212 0.70550 1.00000 0.01510 O 0
O10 0.80390 0.02901 0.42410 1.00000 0.01780 O 0
O11 1.07460 0.03675 0.21020 1.00000 0.01560 O 0
O12 0.68780 0.02268 0.07510 1.00000 0.01310 O 0
O13 0.89560 -0.04391 0.24310 1.00000 0.01840 O 0
O14 0.63090 -0.09010 0.01230 1.00000 0.01350 O 0
O15 0.77740 -0.12089 0.34250 1.00000 0.01400 O 0
O16 1.00270 -0.11709 0.06830 1.00000 0.01580 O 0
O17 1.25310 -0.12827 -0.15350 1.00000 0.01500 O 0
O18 0.86490 -0.13940 -0.27710 1.00000 0.01210 O 0
O19 1.02680 -0.20114 -0.05320 1.00000 0.01870 O 0
H19 0.95400 -0.21700 -0.15400 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
;
2023-05-23T09:22:07+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 0019903
