#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/42/2104291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2104291
loop_
_publ_author_name
'Dinnebier, R. E.'
'Hinrichsen, B.'
'Lennie, A.'
'Jansen, M.'
_publ_section_title
;
 High-pressure crystal structure of the non-linear optical compound
 BiB₃O₆ from two-dimensional powder diffraction data
;
_journal_coeditor_code           KD5025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.1107/S0108768108029340
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'B3 Bi O6'
_chemical_formula_weight         337.41
_chemical_name_systematic        'bismuth borate - alpha at P = 4.3 GPa'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.374(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3786(5)
_cell_length_b                   4.3992(3)
_cell_length_c                   6.3388(5)
_cell_measurement_pressure       4300000
_cell_measurement_temperature    293
_cell_volume                     199.32(3)
_diffrn_ambient_pressure         4.3e+06
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.44397
_exptl_absorpt_coefficient_mu    12.57
_exptl_crystal_density_diffrn    5.622
_refine_ls_number_parameters     37
_refine_ls_structure_factor_coef Fsqd
_reflns_number_total             137
_cod_data_source_file            kd5025.cif
_cod_data_source_block           BiB3O6-alpha
_cod_original_cell_volume        199.31(3)
_cod_database_code               2104291
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z'
2 'x, y, z'
3 '-x+1/2, y+1/2, -z'
4 'x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi1 0 0 0 1
B B1 0.5 0.128(9) 0.5 1
B B2 0.2641(11) 0.014(7) 0.7105(12) 1
O O1 0.3555(4) 0.9178(19) 0.5542(10) 1
O O2 0.3985(13) 0.3134(15) 0.3049(6) 1
O O3 0.2961(10) 0.1631(15) 0.9058(12) 1
loop_
_atom_type_symbol
Bi
B
O
