#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017756.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_9017756
loop_
_publ_author_name
'Zaccarini, F.'
'Luca Bindi, L.'
'Tsikouras, B.'
'Grammatikopoulos, T.'
'Stanley, C. J.'
'Garuti, G.'
_publ_section_title
;
 Arsenotucekite, Ni18Sb3AsS16, a new mineral from the Tsangli chromitites,
 Othrys ophiolite, Greece
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              435
_journal_page_last               442
_journal_volume                  114
_journal_year                    2020
_chemical_compound_source        'Tsangli chromitites, Othrys ophiolite, Greece'
_chemical_formula_sum            'As0.65 Co1.08 Fe0.72 Ni16.2 S16 Sb3.35'
_chemical_name_mineral           Arsenotucekite
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.7856
_cell_length_b                   9.7856
_cell_length_c                   10.7582
_cell_formula_units_Z            2
_cell_volume                     1030.183
_database_code_amcsd             0020942
_exptl_crystal_density_diffrn    6.526
_cod_data_source_file            inputs/fixed/downloads/18/18719.cif
_cod_data_source_block           18719
_cod_original_formula_sum        '(Ni16.2 Co1.08 Fe.72) Sb3.35 As.65 S16'
_cod_database_code               9017756
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Ni1 0.00000 0.50000 0.00000 0.90000 0.03940
Co1 0.00000 0.50000 0.00000 0.06000 0.03940
Fe1 0.00000 0.50000 0.00000 0.04000 0.03940
Ni2 0.14285 0.14285 0.38158 0.90000 0.03990
Co2 0.14285 0.14285 0.38158 0.06000 0.03990
Fe2 0.14285 0.14285 0.38158 0.04000 0.03990
Ni3 0.17361 0.17361 0.13537 0.90000 0.05380
Co3 0.17361 0.17361 0.13537 0.06000 0.05380
Fe3 0.17361 0.17361 0.13537 0.04000 0.05380
Sb1 0.00000 0.50000 0.25000 1.00000 0.04260
Sb2 0.00000 0.00000 0.00000 1.00000 0.04000
As 0.00000 0.00000 0.50000 0.65000 0.03270
Sb 0.00000 0.00000 0.50000 0.35000 0.03270
S1 0.34470 0.17110 0.00000 1.00000 0.06520
S2 0.00000 0.24400 0.25070 1.00000 0.06030
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020942