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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/1/51/12/1511259.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_1511259
loop_
_publ_author_name
'Shi, Y.'
'Liang, J.-K.'
'Yang, J.-L.'
'Zhuang, W.D.'
'Rao, G.-H.'
'Zhang, H.'
_publ_section_title
;
 Crystal structure and vibrational spectra studies of stillwellite
 compounds Nd B Si O5
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              163
_journal_page_last               169
_journal_paper_doi               10.1016/S0925-8388(97)00100-X
_journal_volume                  259
_journal_year                    1997
_chemical_formula_sum            'B Nd O5 Si'
_chemical_name_systematic        'Nd (B Si O5)'
_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_formula_units_Z            3
_cell_length_a                   6.8035
_cell_length_b                   6.8035
_cell_length_c                   6.6487
_cell_volume                     266.521
_citation_journal_id_ASTM        JALCEU
_cod_data_source_file            boron0-1_380.cif
_cod_data_source_block           B1Nd1O5Si1
_cod_original_cell_volume        266.5215
_cod_original_formula_sum        'B1 Nd1 O5 Si1'
_cod_database_code               1511259
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z+1/3
-x+y,-x,z+2/3
y,x,-z
-x,-x+y,-z+1/3
x-y,-y,-z+2/3
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
B1 B+3 0.8723 0 0.3333 1 0.0
O1 O-2 0.3284 0.1387 0.9717 1 0.0
O3 O-2 -0.018 0.0453 0.5555 0.5 0.0
O2 O-2 0.4587 0.8511 0.0004 1 0.0
Si1 Si+4 0.4177 0 0.8333 1 0.0
Nd1 Nd+3 0.4159 0 0.3333 1 0.0
