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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/9/01/64/9016409.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_9016409
loop_
_publ_author_name
'Belokoneva, E. L.'
'Shuvaeva, V. A.'
'Antipin M Yu'
'Leonyuk, N. I.'
_publ_section_title
;
 Crystal structure of a high-temperature modification of LaBSiO5,
 a synthetic analog of stillwellite
 Note: T = 273 K
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1097
_journal_page_last               1101
_journal_volume                  41
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B La O5 Si'
_chemical_name_mineral           Stillwellite-(La)
_space_group_IT_number           144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.838
_cell_length_b                   6.838
_cell_length_c                   6.773
_cell_formula_units_Z            3
_cell_volume                     274.265
_database_code_amcsd             0018731
_exptl_crystal_density_diffrn    4.683
_cod_original_formula_sum        'La B Si O5'
_cod_database_code               9016409
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,1/3+z
-x+y,-x,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La 0.00442 0.00316 0.00581 0.00163 0.00000 0.00000
B 0.00506 0.00506 0.00760 0.00252 -0.00126 -0.00252
Si 0.00405 0.00632 0.00518 0.00291 0.00000 0.00000
O1 0.00506 0.00378 0.01013 0.00000 0.00252 -0.00252
O2 0.00378 0.00506 0.00885 0.00000 0.00252 -0.00252
O3 0.00506 0.01265 0.00760 0.00378 -0.00126 -0.00126
O4 0.01265 0.00506 0.00760 0.00378 0.00000 0.00126
O5 0.04052 0.01393 0.02533 0.02025 -0.02532 -0.01266
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
La 0.59784 0.00000 0.00000 0.00469
B 0.11100 0.00100 0.00000 0.00595
Si 0.58250 0.00000 0.49900 0.00507
O1 0.34300 0.19100 0.02700 0.00735
O2 0.19100 0.34300 0.30700 0.00684
O3 0.60300 0.46600 0.33000 0.00874
O4 0.46600 0.60300 0.00200 0.00874
O5 0.00000 0.03700 0.83300 0.02368
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018731
_cod_duplicate_entry 1511206
