#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/66/1536698.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_1536698
loop_
_publ_author_name
'Ellern, A.M.'
'Antipin, M.Yu.'
'Sukhoverkhov, V.F.'
'Struchkov, Yu.T.'
_publ_section_title
;
 Crystal structure of bromine trifluoride at -120C
;
_journal_name_full               'Zhurnal Neorganicheskoi Khimii'
_journal_page_first              1393
_journal_page_last               1395
_journal_volume                  36
_journal_year                    1991
_chemical_formula_sum            'Br F3'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.315
_cell_length_b                   7.305
_cell_length_c                   6.624
_cell_volume                     257.184
_citation_journal_id_ASTM        ZNOKAQ
_cod_data_source_file            Ellern_ZNOKAQ_1991_1151.cif
_cod_data_source_block           Br1F3
_cod_original_cell_volume        257.1839
_cod_original_formula_sum        'Br1 F3'
_cod_database_code               1536698
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
F2 F-1 0 0.1177 -0.032 1 0.0
F3 F-1 0 0.5642 0.2168 1 0.0
F1 F-1 0 0.2412 0.3052 1 0.0
Br1 Br+3 0 0.3415 0.072 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 24594
