#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014710.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_9014710
loop_
_publ_author_name
'Hawthorne, F. C.'
'Cooper, M. A.'
'Ball, N. A.'
'Abdu, Y. A.'
'Cerny, P.'
'Camara, F.'
'Laurs, B. M.'
_publ_section_title
;
 Billwiseite, ideally Sb3+5(Nb,Ta)3WO18, a new oxide mineral species
 from the Stak Nala Pegmatite, Nanga Parbat - Haramosh Massif, Pakistan:
 description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              805
_journal_page_last               814
_journal_paper_doi               10.3749/canmin.50.4.805
_journal_volume                  50
_journal_year                    2012
_chemical_compound_source
'the Stak Nala Pegmatite, Nanga Parbat - Haramosh Massif, Pakistan'
_chemical_formula_sum            'Nb1.32 O18 Sb5 Ta1.28 Ti0.16 W1.24'
_chemical_name_mineral           Billwiseite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.425
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   54.116
_cell_length_b                   4.9143
_cell_length_c                   5.5482
_cell_volume                     1475.460
_database_code_amcsd             0019765
_exptl_crystal_density_diffrn    6.692
_cod_original_formula_sum        'Sb5 (Nb1.32 Ta1.28 Ti.16 W1.24) O18'
_cod_database_code               9014710
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Sb1 0.00000 0.19830 0.75000 1.00000 0.01390 Sb 0
Sb2 0.22152 -0.20656 0.32554 1.00000 0.01320 Sb 0
Sb3 0.10997 0.29999 0.72606 1.00000 0.01290 Sb 0
NbM1 0.05480 0.25442 0.13172 0.33000 0.00840 Nb 0
TaM1 0.05480 0.25442 0.13172 0.32000 0.00840 Ta 0
TiM1 0.05480 0.25442 0.13172 0.04000 0.00840 Ti 0
WM1 0.05480 0.25442 0.13172 0.31000 0.00840 W 0
NbM2 0.16463 0.23919 0.37332 0.33000 0.00750 Nb 0
TaM2 0.16463 0.23919 0.37332 0.32000 0.00750 Ta 0
TiM2 0.16463 0.23919 0.37332 0.04000 0.00750 Ti 0
WM2 0.16463 0.23919 0.37332 0.31000 0.00750 W 0
O1 0.12890 0.41300 0.40890 1.00000 0.01200 O 0
O2 0.02086 0.08700 0.08670 1.00000 0.01100 O 0
O3 0.06472 0.01300 0.36650 1.00000 0.01300 O 0
O4 0.23860 0.06800 0.12630 1.00000 0.01200 O 0
O5 0.08747 0.41300 0.07940 1.00000 0.01000 O 0
O6 0.15095 0.03560 0.66760 1.00000 0.01100 O 0
O7 0.19594 0.08500 0.42440 1.00000 0.01300 O 0
O8 0.17287 0.52100 0.63110 1.00000 0.01600 O 0
O9 0.04268 0.47700 0.83720 1.00000 0.01300 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:23:11+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 0019765
