#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012854.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_9012854
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cooper, M. A.'
'Paar, W. H.'
_publ_section_title
;
 The crystal structure of braithwaiteite
;
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              15
_journal_page_last               29
_journal_paper_doi               10.1080/00958970701700961
_journal_volume                  61
_journal_year                    2008
_chemical_compound_source        'Black Vein, Laurani, Bolivia'
_chemical_formula_sum            'As6 Cu5 H18 Na O34 Sb0.96 Ti1.04'
_chemical_name_mineral           Braithwaiteite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.973
_cell_angle_beta                 104.274
_cell_angle_gamma                93.839
_cell_formula_units_Z            1
_cell_length_a                   7.0308
_cell_length_b                   9.8823
_cell_length_c                   10.6754
_cell_volume                     679.756
_database_code_amcsd             0013021
_exptl_crystal_density_diffrn    3.711
_cod_original_formula_sum        'As6 (Sb.96 Ti1.04) Cu5 Na O34 H18'
_cod_database_code               9012854
loop_
_space_group_symop_operation_xyz
x,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
As1 0.33679 0.29089 0.14914 1.00000 0.01027 As 0
As2 0.85183 0.64761 0.27315 1.00000 0.01285 As 0
As3 0.29261 0.80421 0.14848 1.00000 0.00982 As 0
SbM1 0.50000 0.00000 0.00000 0.57000 0.01032 Sb 0
TiM1 0.50000 0.00000 0.00000 0.43000 0.01032 Ti 0
SbM2 0.00000 0.00000 0.00000 0.39000 0.01008 Sb 0
TiM2 0.00000 0.00000 0.00000 0.61000 0.01008 Ti 0
Cu1 0.00000 0.50000 0.00000 1.00000 0.01260 Cu 0
Cu2 0.00000 0.50000 0.50000 1.00000 0.02080 Cu 0
Cu3 0.50000 0.50000 0.00000 1.00000 0.01340 Cu 0
Cu4 0.41498 0.60770 0.31466 1.00000 0.01492 Cu 0
Na 0.50000 0.00000 0.50000 1.00000 0.03270 Na 0
O1 0.12510 0.18970 0.13870 1.00000 0.01470 O 0
O2 0.40460 0.41220 0.30700 1.00000 0.01560 O 0
O3 0.29500 0.36910 0.02700 1.00000 0.01530 O 0
O4 0.51860 0.18750 0.14320 1.00000 0.01530 O 0
O5 0.88640 0.82790 0.29750 1.00000 0.02290 O 0
O6 0.60630 0.58470 0.19520 1.00000 0.01590 O 0
O7 0.88540 0.64260 0.43220 1.00000 0.02020 O 0
O8 0.01090 0.56820 0.19360 1.00000 0.01720 O 0
O9 0.36700 0.79350 0.30670 1.00000 0.01340 O 0
O10 0.48870 0.90140 0.13430 1.00000 0.01440 O 0
O11 0.22880 0.64530 0.02630 1.00000 0.01490 O 0
O12 0.10260 0.90330 0.14080 1.00000 0.01400 O 0
O13 0.77890 0.02010 0.06680 1.00000 0.01460 O 0
OW1 -0.09080 0.35020 0.31330 1.00000 0.02480 O 0
OW2 0.34000 0.64270 0.48880 1.00000 0.02010 O 0
OW3 0.25010 0.12240 0.41470 1.00000 0.04840 O 0
OW4 0.73410 0.09030 0.40160 1.00000 0.03750 O 0
H1 0.00600 0.31000 0.26800 1.00000 0.05000 H 0
H2 -0.22100 0.29200 0.27300 1.00000 0.05000 H 0
H3 0.30800 0.73800 0.52700 1.00000 0.05000 H 0
H4 0.45000 0.63700 0.56200 1.00000 0.05000 H 0
H5 0.18300 0.19300 0.46600 1.00000 0.05000 H 0
H6 0.17800 0.09100 0.31800 1.00000 0.05000 H 0
H7 0.68300 0.03300 0.30600 1.00000 0.05000 H 0
H8 0.85100 0.05400 0.44400 1.00000 0.05000 H 0
H9 0.99000 0.85900 0.26200 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:19+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 0013021
