#------------------------------------------------------------------------------
#$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017833.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_9017833
loop_
_publ_author_name
'Walenta, K.'
'Dunn, P. J.'
'Hentschel, G.'
'Mereiter, K.'
_publ_section_title
;
 Schumacherit, ein neues Wismutmineral von Schneeberg in Sachsen
 Note: structure determined after the paper was published: Schumacherite,
 Bi3O(OH)((V0.55,As0.22,P0.23)O4)2, using a triclinic reduced cell
 instead of the non-reduced cell applied in the publication
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              165
_journal_page_last               173
_journal_volume                  31
_journal_year                    1983
_chemical_compound_source        'Schneeberg, Sachsen, Germany'
_chemical_formula_sum            'As0.44 Bi3 H O10 P0.45 V1.1'
_chemical_name_mineral           Schumacherite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.72
_cell_angle_beta                 106.05
_cell_angle_gamma                92.20
_cell_formula_units_Z            2
_cell_length_a                   6.909
_cell_length_b                   7.401
_cell_length_c                   9.399
_cell_volume                     427.008
_database_code_amcsd             0020890
_exptl_crystal_density_diffrn    6.929
_cod_data_source_file            inputs/fixed/downloads/20/20398.cif
_cod_data_source_block           20398
_cod_original_formula_sum        'Bi3 V1.1 P.45 As.44 O10 H'
_cod_database_code               9017833
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi1 0.01250 0.02920 0.02710 0.00780 0.00960 0.01330
Bi2 0.01610 0.02440 0.02530 0.00520 0.00650 0.01310
Bi3 0.02630 0.03190 0.02610 0.01050 0.00860 0.01210
V1 0.01200 0.02700 0.02000 0.00440 0.00710 0.01200
P1 0.01200 0.02700 0.02000 0.00440 0.00710 0.01200
As1 0.01200 0.02700 0.02000 0.00440 0.00710 0.01200
V2 0.01510 0.02400 0.02100 0.00690 0.00660 0.01010
P2 0.01510 0.02400 0.02100 0.00690 0.00660 0.01010
As2 0.01510 0.02400 0.02100 0.00690 0.00660 0.01010
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
Bi1 0.77098 0.41322 0.52578 1.00000 0.02130 Bi 0
Bi2 0.74272 0.74225 0.30028 1.00000 0.02080 Bi 0
Bi3 0.79699 0.15741 0.07448 1.00000 0.02750 Bi 0
V1 0.77480 0.01880 0.69590 0.65000 0.01820 V 0
P1 0.77480 0.01880 0.69590 0.24000 0.01820 P 0
As1 0.77480 0.01880 0.69590 0.10000 0.01820 As 0
V2 0.30950 0.37370 0.09650 0.45000 0.01920 V 0
P2 0.30950 0.37370 0.09650 0.21000 0.01920 P 0
As2 0.30950 0.37370 0.09650 0.34000 0.01920 As 0
O1X 0.90300 0.53800 0.38010 1.00000 0.02300 O 0
O-H2 0.74200 0.15500 0.30400 1.00000 0.02600 O 1
O3 0.95800 0.02100 0.85300 1.00000 0.02700 O 0
O4 0.69600 -0.19900 0.55800 1.00000 0.03800 O 0
O5 0.86300 0.16100 0.62300 1.00000 0.03100 O 0
O6 0.59300 0.10400 0.76700 1.00000 0.02700 O 0
O7 0.50200 0.51500 0.25730 1.00000 0.02300 O 0
O8 0.26000 0.46600 -0.04880 1.00000 0.02100 O 0
O9 0.38100 0.15300 0.02600 1.00000 0.02600 O 0
O10 0.11500 0.37500 0.16800 1.00000 0.02900 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:47+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 0020890