#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014689.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_9014689
loop_
_publ_author_name
'Mills, S. J.'
'Kampf, A. R.'
'Housley, R. M.'
'Favreau, G.'
'Pasero, M.'
'Biagioni, C.'
'Merlino, S.'
'Berbain, C.'
'Orlandi, P.'
_publ_section_title
;
 Omsite, (Ni,Cu)2Fe3+(OH)6[Sb(OH)6], a new member of the cualstibite group
 from Oms, France
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1347
_journal_page_last               1354
_journal_paper_doi               10.1180/minmag.2012.076.5.16
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Oms, France'
_chemical_formula_sum
'As0.154 Cu1.368 Fe2.148 H24 Mg0.222 Ni2.262 O24 Sb1.846'
_chemical_name_mineral           Omsite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.3506
_cell_length_b                   5.3506
_cell_length_c                   19.5802
_cell_volume                     485.459
_database_code_amcsd             0019587
_exptl_crystal_density_diffrn    3.385
_cod_original_formula_sum
'Sb1.846 As.154 (Ni2.262 Cu1.368 Fe2.148 Mg.222) O24 H24'
_cod_database_code               9014689
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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 0.00000 0.00000 1.00000 0.04000 Sb 0
Sb2 0.66667 0.33333 0.49990 0.42300 0.03600 Sb 0
As2 0.66667 0.33333 0.49990 0.07700 0.03600 As 0
NiM1 0.00000 0.00000 0.25190 0.37700 0.02300 Ni 0
CuM1 0.00000 0.00000 0.25190 0.22800 0.02300 Cu 0
FeM1 0.00000 0.00000 0.25190 0.35800 0.02300 Fe 0
MgM1 0.00000 0.00000 0.25190 0.03700 0.02300 Mg 0
NiM2 0.66667 0.33333 0.24880 0.37700 0.02100 Ni 0
CuM2 0.66667 0.33333 0.24880 0.22800 0.02100 Cu 0
FeM2 0.66667 0.33333 0.24880 0.35800 0.02100 Fe 0
MgM2 0.66667 0.33333 0.24880 0.03700 0.02100 Mg 0
NiM3 0.33333 0.66667 0.24880 0.37700 0.02300 Ni 0
CuM3 0.33333 0.66667 0.24880 0.22800 0.02300 Cu 0
FeM3 0.33333 0.66667 0.24880 0.35800 0.02300 Fe 0
MgM3 0.33333 0.66667 0.24880 0.03700 0.02300 Mg 0
O-H1 -0.33100 0.00000 0.19600 1.00000 0.02000 O 1
O-H2 0.34000 0.00200 0.30110 1.00000 0.03800 O 1
O-H3a 0.47500 0.00200 0.44300 0.52000 0.04000 O 1
O-H3b 0.19300 -0.13600 0.44300 0.25000 0.04000 O 1
O-H3b&#x0092; 0.32500 0.13800 0.44300 0.23000 0.04000 O 1
O-H4a 0.14100 -0.19900 0.06000 0.52000 0.03800 O 1
O-H4b -0.14000 -0.34000 0.06000 0.48000 0.03800 O 1
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
;
2023-05-10T18:55:22+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 0019587
