#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101311.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_8101311
loop_
_publ_author_name
'Rademacher, O.'
'Göbel, H.'
'Oppermann, H.'
_publ_section_title
;
Crystal structure of bismuth selenite, Bi₂(SeO₃)₃
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              339
_journal_page_last               340
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Bi2 (Se O3)3'
_chemical_formula_sum            'Bi2 O9 Se3'
_chemical_formula_weight         798.66
_chemical_name_common            'bismute selenite'
_chemical_temperature_decomposition 853(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 115.164(4)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   13.4912(10)
_cell_length_b                   4.675
_cell_length_c                   14.9614(10)
_cell_measurement_temperature    293(2)
_cell_volume                     854.08(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.211
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'853 +- 5 K decomposition'. The value '853 +- 5 K decomposition' was
changed to '853(5)'.

Adriana Da\<skevi\<c, 2011-07-13
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.64092(3) 0.13774(8) 0.80963(3) 0.01667(16) Uani 1 4 e d . . .
Bi2 Bi 0.80771(3) 0.13518(7) 0.15550(3) 0.01548(15) Uani 1 4 e d . . .
Se1 Se 0.93979(8) 0.0942(2) 0.86907(7) 0.0154(2) Uani 1 4 e d . . .
Se2 Se 0.68934(8) 0.1173(2) 0.51830(7) 0.0159(2) Uani 1 4 e d . . .
Se3 Se 0.55426(8) 0.2142(2) 0.12201(7) 0.0175(2) Uani 1 4 e d . . .
O1 O 0.4295(7) 0.0519(16) 0.3426(5) 0.0228(15) Uani 1 4 e d . . .
O2 O 0.1728(6) 0.1531(16) 0.7170(5) 0.0211(16) Uani 1 4 e d . . .
O3 O 0.6991(7) 0.1971(16) 0.4119(5) 0.0239(16) Uani 1 4 e d . . .
O4 O 0.8188(6) 0.1693(16) 0.6072(6) 0.0239(16) Uani 1 4 e d . . .
O5 O 0.4739(7) 0.0588(18) 0.8193(6) 0.0265(16) Uani 1 4 e d . . .
O6 O 0.6232(6) 0.0506(18) 0.0652(5) 0.0242(16) Uani 1 4 e d . . .
O7 O 0.1883(6) 0.0347(15) 0.2001(5) 0.0176(13) Uani 1 4 e d . . .
O8 O 0.0041(6) 0.0314(16) 0.2064(5) 0.0215(15) Uani 1 4 e d . . .
O9 O 0.3110(6) 0.2456(15) 0.4903(5) 0.0205(15) Uani 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O1 2.244(7) 3_656 ?
Bi1 O5 2.347(8) . ?
Bi1 O8 2.400(7) 4_666 ?
Bi1 O4 2.463(8) 2_646 ?
Bi1 O7 2.503(7) 3_656 ?
Bi1 O7 2.516(7) 4_666 ?
Bi2 O2 2.257(7) 3_656 ?
Bi2 O3 2.268(8) 2_645 ?
Bi2 O6 2.306(7) . ?
Bi2 O8 2.473(7) 1_655 ?
Bi2 O9 2.552(7) 4_665 ?
Bi2 O2 2.563(7) 4_665 ?
Se1 O1 1.693(8) 4_666 ?
Se1 O7 1.703(7) 3_656 ?
Se1 O8 1.709(7) 3_656 ?
Se2 O9 1.702(7) 3_656 ?
Se2 O4 1.704(8) . ?
Se2 O3 1.693(7) . ?
Se3 O6 1.687(7) . ?
Se3 O5 1.682(8) 3_656 ?
Se3 O2 1.740(7) 4_665 ?
O1 Se1 1.693(8) 4_565 ?
O1 Bi1 2.244(7) 3_656 ?
O2 Se3 1.740(7) 4_566 ?
O2 Bi2 2.257(7) 3_656 ?
O2 Bi2 2.563(7) 4_566 ?
O3 Bi2 2.268(8) 2_655 ?
O4 Bi1 2.463(8) 2_656 ?
O5 Se3 1.682(8) 3_656 ?
O7 Se1 1.703(7) 3_656 ?
O7 Bi1 2.503(7) 3_656 ?
O7 Bi1 2.516(7) 4_565 ?
O8 Se1 1.709(7) 3_656 ?
O8 Bi1 2.400(7) 4_565 ?
O8 Bi2 2.473(7) 1_455 ?
O9 Se2 1.702(7) 3_656 ?
O9 Bi2 2.552(7) 4_566 ?
