#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013879.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_9013879
loop_
_publ_author_name
'Makovicky, E.'
'Merlino, S.'
_publ_section_title
;
 OD (order-disorder) character of the crystal structure of maucherite Ni8As11
 Note: maucherite-2M polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              855
_journal_page_last               862
_journal_paper_doi               10.1127/0935-1221/2009/0021-1960
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        'modelled structure, not experimental'
_chemical_formula_sum            'As8 Ni11'
_chemical_name_mineral           Maucherite
_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                 102.55
_cell_angle_gamma                90
_cell_length_a                   9.718
_cell_length_b                   9.718
_cell_length_c                   11.177
_cell_formula_units_Z            4
_cell_volume                     1030.330
_database_code_amcsd             0007325
_exptl_crystal_density_diffrn    8.026
_cod_original_formula_sum        'Ni11 As8'
_cod_database_code               9013879
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
Ni1 -0.24070 -0.43750 -0.21280
Ni2 0.00000 -0.18750 -0.25000
Ni3 -0.11680 -0.03700 -0.09680
Ni4 0.02590 0.11190 -0.09200
Ni5 0.19560 -0.34000 -0.08900
Ni6 -0.05200 -0.59300 -0.09600
As1 0.00000 0.06250 -0.25000
As2 0.00000 -0.43750 -0.25000
As3 0.25000 -0.18750 -0.25000
As4 -0.18750 -0.43750 0.00000
As5 -0.06250 -0.18750 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007325
