#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011451.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_9011451
loop_
_publ_author_name
'Effenberger, H.'
'Pertlik, F.'
_publ_section_title
;
 Verfeinerung der kristallstrukturen der isotypen verbindungen
 M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit)
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              129
_journal_page_last               140
_journal_volume                  166
_journal_year                    1984
_chemical_formula_structural     Ni3(BO3)2
_chemical_formula_sum            'B2 Ni3 O6'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2n 2n'
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.396
_cell_length_b                   8.297
_cell_length_c                   4.459
_cell_formula_units_Z            2
_cell_volume                     199.632
_database_code_amcsd             0010867
_exptl_crystal_density_diffrn    4.886
_cod_original_formula_sum        'Ni3 B2 O6'
_cod_database_code               9011451
_amcsd_formula_title             Ni3(BO3)2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,-y,z
-x,y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
NiM1 0.00000 0.00000 0.00000 0.00469
NiM2 0.00000 0.31572 0.50000 0.00481
B 0.25510 0.00000 0.54390 0.00380
O1 0.32430 0.00000 0.24890 0.00291
O2 0.20110 0.13990 0.70120 0.00633
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010867