#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331433.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_4331433
loop_
_publ_author_name
'Alekel, T.'
'Keszler, D.A.'
_publ_section_title
;
 New strontium borate halides: Sr5 (B O3)3 X (X= F, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1021/ic00053a017
_journal_volume                  32
_journal_year                    1993
_chemical_formula_sum            'B3 Br O9 Sr5'
_chemical_name_systematic        'Sr5 Br (B O3)3'
_space_group_IT_number           20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.002
_cell_length_b                   14.197
_cell_length_c                   7.458
_cell_volume                     1059.024
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            boron_397.cif
_cod_data_source_block           B3Br1O9Sr5
_cod_original_formula_sum        'B3 Br1 O9 Sr5'
_cod_database_code               4331433
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-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_occupancy
_atom_site_U_iso_or_equiv
O4 O-2 0.305 0.997 0.659 1 0.0
Sr1 Sr+2 0.2408 0 0 1 0.0
Br1 Br-1 0 0.9429 0.25 1 0.0
O3 O-2 0.644 0.199 0.02 1 0.0
Sr2 Sr+2 0.8665 0.1289 0.0645 1 0.0
B1 B+3 0.199 0.212 0.028 1 0.0
O5 O-2 0.166 0.146 0.112 1 0.0
O1 O-2 0.492 0 0 1 0.0
Sr3 Sr+2 0.5 0.1355 0.25 1 0.0
B2 B+3 0.629 0 0 1 0.0
Sr4 Sr+2 0.5 0.862 0.25 1 0.0
O2 O-2 0.33 0.192 0.988 1 0.0
