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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/16/1511678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1511678
loop_
_publ_author_name
'Thornley, F.R.'
'Nelmes, R.J.'
_publ_section_title
;
 Structural studies of boracites: III. The cubic phase of nickel iodine
 boracite, Ni3 B7 O13 I, at room temperature
;
_journal_name_full               'Journal of Physics C'
_journal_page_first              665
_journal_page_last               680
_journal_paper_doi               10.1088/0022-3719/9/5/009
_journal_volume                  9
_journal_year                    1976
_chemical_formula_sum            'B7 I Ni3 O13'
_chemical_name_systematic        'Ni3 (B7 O13 I)'
_space_group_IT_number           219
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.044
_cell_length_b                   12.044
_cell_length_c                   12.044
_cell_volume                     1747.078
_citation_journal_id_ASTM        JPSOAW
_cod_data_source_file            boron4-x_337.cif
_cod_data_source_block           B7I1Ni3O13
_cod_original_formula_sum        'B7 I1 Ni3 O13'
_cod_database_code               1511678
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y+1/2,-x,-z
-x+1/2,-y+1/2,z
-y,x+1/2,-z
x,-y,-z
-y+1/2,-x,z
-x+1/2,y+1/2,-z
y,x+1/2,z
z,x,y
x+1/2,-z,-y
-z+1/2,-x+1/2,y
-x,z+1/2,-y
z,-x,-y
-x+1/2,-z,y
-z+1/2,x+1/2,-y
x,z+1/2,y
y,z,x
y,-z+1/2,-x+1/2
-z,-y,x+1/2
-y+1/2,z,-x+1/2
z+1/2,y,x
-y,-z,x
-z,y,-x+1/2
z+1/2,-y+1/2,-x+1/2
x,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1,z+1/2
-y,x+1,-z+1/2
x,-y+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,y+1,-z+1/2
y,x+1,z+1/2
z,x+1/2,y+1/2
x+1/2,-z+1/2,-y+1/2
-z+1/2,-x+1,y+1/2
-x,z+1,-y+1/2
z,-x+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-z+1/2,x+1,-y+1/2
x,z+1,y+1/2
y,z+1/2,x+1/2
y,-z+1,-x+1
-z,-y+1/2,x+1
-y+1/2,z+1/2,-x+1
z+1/2,y+1/2,x+1/2
-y,-z+1/2,x+1/2
-z,y+1/2,-x+1
z+1/2,-y+1,-x+1
x+1/2,y,z+1/2
y+1,-x,-z+1/2
-x+1,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y,-z+1/2
-y+1,-x,z+1/2
-x+1,y+1/2,-z+1/2
y+1/2,x+1/2,z+1/2
z+1/2,x,y+1/2
x+1,-z,-y+1/2
-z+1,-x+1/2,y+1/2
-x+1/2,z+1/2,-y+1/2
z+1/2,-x,-y+1/2
-x+1,-z,y+1/2
-z+1,x+1/2,-y+1/2
x+1/2,z+1/2,y+1/2
y+1/2,z,x+1/2
y+1/2,-z+1/2,-x+1
-z+1/2,-y,x+1
-y+1,z,-x+1
z+1,y,x+1/2
-y+1/2,-z,x+1/2
-z+1/2,y,-x+1
z+1,-y+1/2,-x+1
x+1/2,y+1/2,z
y+1,-x+1/2,-z
-x+1,-y+1,z
-y+1/2,x+1,-z
x+1/2,-y+1/2,-z
-y+1,-x+1/2,z
-x+1,y+1,-z
y+1/2,x+1,z
z+1/2,x+1/2,y
x+1,-z+1/2,-y
-z+1,-x+1,y
-x+1/2,z+1,-y
z+1/2,-x+1/2,-y
-x+1,-z+1/2,y
-z+1,x+1,-y
x+1/2,z+1,y
y+1/2,z+1/2,x
y+1/2,-z+1,-x+1/2
-z+1/2,-y+1/2,x+1/2
-y+1,z+1/2,-x+1/2
z+1,y+1/2,x
-y+1/2,-z+1/2,x
-z+1/2,y+1/2,-x+1/2
z+1,-y+1,-x+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
I1 I-1 0.25 0.25 0.25 1 0.0
B1 B+3 0.25 0 0 1 0.0
B2 B+3 0.08 0.08 0.08 1 0.0
O1 O-2 0 0 0 1 0.0
Ni1 Ni+2 0.25 0.25 0 1 0.0
O2 O-2 0.18 0.018 0.098 1 0.0
