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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015968.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_9015968
loop_
_publ_author_name
'Shi, Y.'
'Liang, J. K.'
'Zhang, H.'
'Yang, J. L.'
'Zhuang, W. D.'
'Rao, G. H.'
_publ_section_title
;
 Crystal structure and vibrational spectra studies of stillwellite compounds NdBSiO5
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              163
_journal_page_last               169
_journal_volume                  259
_journal_year                    1997
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B Nd O5 Si'
_chemical_name_mineral           Stillwellite-(Nd)
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.8035
_cell_length_b                   6.8035
_cell_length_c                   6.6487
_cell_formula_units_Z            3
_cell_volume                     266.521
_database_code_amcsd             0018729
_exptl_crystal_density_diffrn    4.918
_cod_original_formula_sum        'Nd B Si O5'
_cod_database_code               9015968
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-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
Nd 0.41590 0.00000 0.33333 1.00000 0.00266
B 0.87230 0.00000 0.33333 1.00000 0.01925
Si 0.41770 0.00000 0.83333 1.00000 0.00431
O1 0.32840 0.13870 0.97170 1.00000 0.01279
O2 0.45870 0.85110 0.00040 1.00000 0.01659
O3 -0.01800 0.04530 0.55550 0.50000 0.00798
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018729
