#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013950.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_9013950
loop_
_publ_author_name
'Elliott, P.'
'Turner, P.'
'Jensen, P.'
'Kolitsch, U.'
'Pring, A.'
_publ_section_title
;Description and crystal structure of nyholmite, a new mineral related to
 hureaulite, from Broken Hill,New South Wales, Australia Locality: Broken
 Hill, New South Wales, Australia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              723
_journal_page_last               735
_journal_paper_doi               10.1180/minmag.2009.073.5.723
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Broken Hill, New South Wales, Australia'
_chemical_formula_sum
'Al0.04 As2.98 Ca0.02 Cd2.89 Cu0.44 H8.68 Mn0.52 O20 P1.02 Pb0.04 Zn1.05'
_chemical_name_mineral           Nyholmite
_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                 96.17
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.062
_cell_length_b                   9.341
_cell_length_c                   9.844
_cell_volume                     1651.231
_database_code_amcsd             0014593
_exptl_crystal_density_diffrn    4.199
_cod_original_formula_sum
'Cd2.89 Zn1.05 Cu.44 Mn.52 Al.04 Ca.02 Pb.04 (As2.98 P1.02) O20 H8.68'
_cod_database_code               9013950
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
CdM1 0.00000 -0.10841 0.25000 0.73000 0.01560 Cd 0
ZnM1 0.00000 -0.10841 0.25000 0.27000 0.01560 Zn 0
ZnM2 0.31675 0.08527 0.68608 0.31000 0.01820 Zn 0
CuM2 0.31675 0.08527 0.68608 0.22000 0.01820 Cu 0
CdM2 0.31675 0.08527 0.68608 0.19000 0.01820 Cd 0
MnM2 0.31675 0.08527 0.68608 0.26000 0.01820 Mn 0
AlM2 0.31675 0.08527 0.68608 0.02000 0.01820 Al 0
CdM3 0.17497 0.02916 0.36559 0.89000 0.01732 Cd 0
ZnM3 0.17497 0.02916 0.36559 0.08000 0.01732 Zn 0
CaM3 0.17497 0.02916 0.36559 0.01000 0.01732 Ca 0
PbM3 0.17497 0.02916 0.36559 0.02000 0.01732 Pb 0
AsT1 0.08304 0.18435 0.08981 0.66000 0.01300 As 0
PT1 0.08304 0.18435 0.08981 0.34000 0.01300 P 0
AsT2 0.16130 0.26692 0.62387 0.83000 0.01330 As 0
PT2 0.16130 0.26692 0.62387 0.17000 0.01330 P 0
O1 0.15890 0.27390 0.13560 1.00000 0.02570 O 0
O-H2 0.01090 0.29640 0.07910 1.00000 0.03100 O 1
O3 0.07550 0.06630 0.20900 1.00000 0.02700 O 0
O4 0.08400 0.11110 -0.06150 1.00000 0.02600 O 0
O5 0.16560 0.24900 0.45410 1.00000 0.02320 O 0
O6 0.07250 0.27490 0.65570 1.00000 0.02410 O 0
O7 0.20540 0.41600 0.67790 1.00000 0.02160 O 0
O8 0.20480 0.12810 0.70230 1.00000 0.02470 O 0
Wat9 0.41760 -0.00330 0.66130 1.00000 0.03640 O 2
Wat10 0.26040 -0.08410 0.53230 1.00000 0.02400 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:42:39+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:53+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014593
