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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001785.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_9001785
loop_
_publ_author_name
'Bonazzi, P.'
'Mazzi, F.'
_publ_section_title
;Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and hydrogen-bond
 model Sample: BS2, synthetic Note: U(1,2) for Sb1 and Sb3 changed to match
 symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1494
_journal_page_last               1500
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Ni O18 Sb2'
_chemical_name_mineral           Bottinoite
_space_group_IT_number           143
_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_length_a                   16.060
_cell_length_b                   16.060
_cell_length_c                   9.792
_cell_formula_units_Z            6
_cell_volume                     2187.223
_database_code_amcsd             0001841
_exptl_crystal_density_diffrn    2.688
_cod_original_formula_sum        'Sb2 Ni O18'
_cod_database_code               9001785
loop_
_space_group_symop_operation_xyz
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_attached_hydrogens
Sb1 0.00000 0.00000 0.00000 0
Sb2 0.66667 0.33333 -0.08830 0
Sb3 0.33333 0.66667 -0.00210 0
Sb4 0.00000 0.00000 0.49740 0
Sb5 0.66667 0.33333 0.41850 0
Sb6 0.33333 0.66667 0.49870 0
Sb7 0.32830 -0.00660 0.47040 0
Sb8 0.66780 0.00550 0.44960 0
Ni1 0.33790 0.00800 -0.03110 0
Ni2 0.66390 -0.00650 -0.05050 0
O1 0.03200 0.11700 -0.12000 1
O2 0.11400 0.08100 0.11200 1
O3 0.57900 0.22100 -0.20000 1
O4 0.69700 0.25400 0.02700 1
O5 0.30200 0.55400 0.11900 1
O6 0.36400 0.78300 -0.10900 1
O7 0.31500 0.09700 -0.15900 2
O8 0.42600 0.11600 0.09300 2
O9 0.45400 0.03600 -0.14700 2
O10 0.36300 -0.08500 0.08800 2
O11 0.25300 -0.10700 -0.15600 2
O12 0.21500 -0.02800 0.09100 2
O13 0.58200 0.02700 0.07000 2
O14 0.69300 0.11100 -0.16000 2
O15 0.78100 0.08100 0.07000 2
O16 0.75400 -0.03200 -0.17800 2
O17 0.63300 -0.12600 0.06700 2
O18 0.55300 -0.09100 -0.17200 2
O19 0.06400 0.11200 0.36600 1
O20 0.11500 0.04200 0.61100 1
O21 0.55000 0.26900 0.53500 1
O22 0.62300 0.22000 0.30200 1
O23 0.26300 0.55000 0.61500 1
O24 0.39500 0.77800 0.37700 1
O25 0.26000 0.03900 0.34400 1
O26 0.37800 0.11300 0.57800 1
O27 0.44700 0.06000 0.34700 1
O28 0.40000 -0.05000 0.58500 1
O29 0.28100 -0.12300 0.34600 1
O30 0.21100 -0.07400 0.58100 1
O31 0.61800 0.07400 0.56700 1
O32 0.73200 0.11600 0.32600 1
O33 0.77900 0.05500 0.56200 1
O34 0.70700 -0.06700 0.33000 1
O35 0.60700 -0.10800 0.56700 1
O36 0.55100 -0.04000 0.33700 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001841
