#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017242.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_9017242
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Gottlicher, J.'
'Yapaskurt, V. O.'
'Chukanov, N. V.'
'Lykova, I. S.'
'Belakovskiy, D. I.'
'Jensen, M. C.'
'Leising, J. F.'
'Nikischer, A. J.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Whitecapsite, a new hydrous iron and trivalent antimony arsenate mineral from
 the White Caps mine, Nevada, USA
 Note: Not all H atoms could be located
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              577
_journal_page_last               587
_journal_volume                  26
_journal_year                    2014
_chemical_compound_source
'White Caps gold deposit, Manhattan district, Nye County, Nevada, USA'
_chemical_formula_sum            'As9 Fe9.508 H120 O104 Sb3'
_chemical_name_mineral           Whitecapsite
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.0916
_cell_length_b                   16.0916
_cell_length_c                   21.7127
_cell_volume                     4869.035
_database_code_amcsd             0020491
_exptl_crystal_density_diffrn    2.289
_cod_data_source_file            inputs/fixed/downloads/08/08611.cif
_cod_data_source_block           08611
_cod_original_cell_volume        4869.036
_cod_original_formula_sum        'Sb3 Fe9.508 As9 O104 H120'
_cod_database_code               9017242
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+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
Sb 0.86130 0.53517 0.25000 1.00000 0.02480 Sb 0
Fe1 0.66670 0.33330 0.25000 1.00000 0.01720 Fe 0
Fe2 0.65449 0.44039 0.36665 1.00000 0.02050 Fe 0
Fe3 0.90310 0.64530 -0.06725 0.41800 0.02740 Fe 0
As1 0.90567 0.31548 0.25000 1.00000 0.02370 As 0
As2 0.86883 0.56078 0.08257 1.00000 0.02180 As 0
O1 0.66670 0.33330 0.40620 1.00000 0.01700 O 0
O2 0.75400 0.54130 0.08290 1.00000 0.02460 O 0
O3 0.75700 0.43660 0.30924 1.00000 0.01580 O 0
O4 0.89320 0.37050 0.18800 1.00000 0.02860 O 0
O5 0.86440 0.45300 0.07940 1.00000 0.02500 O 0
O6 0.81740 0.19810 0.25000 1.00000 0.02380 O 0
Wat7 0.76460 0.52630 -0.07020 1.00000 0.04860 O 2
O8 0.92400 0.61780 0.14820 1.00000 0.03060 O 0
Wat9 0.04710 0.76100 -0.07350 1.00000 0.03980 O 2
O10 0.92910 0.62400 0.02130 1.00000 0.02860 O 0
Wat11 0.88350 0.67680 -0.15690 1.00000 0.05300 O 2
O12 0.01040 0.31970 0.25000 1.00000 0.04500 O 0
Wat13 0.95250 0.55580 -0.10220 1.00000 0.04100 O 2
Wat14 0.85400 0.73980 -0.04350 1.00000 0.05300 O 2
Wat15 0.91240 0.39710 -0.02860 1.00000 0.03250 O 2
Wat16 0.66670 0.33330 0.52820 1.00000 0.04600 O 2
Wat17 0.10780 0.68440 0.18600 1.00000 0.10500 O 2
Wat18 0.14590 0.94420 -0.13960 1.00000 0.12000 O 2
Wat19 0.78360 0.42060 -0.18660 1.00000 0.12300 O 2
Wat20 0.04300 0.90400 -0.25000 1.00000 0.07200 O 2
Wat21 0.00000 0.00000 0.00000 1.00000 0.12000 O 2
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
;
2023-05-10T18:57:59+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 0020491
