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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/62/2106216.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_2106216
loop_
_publ_author_name
'Templeton, L.K.'
'Templeton, D.H.'
_publ_section_title
;
 The crystal structure of P O Br3. Space group and refinement by least
 squares
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1678
_journal_page_last               1679
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'Br3 O P'
_chemical_name_systematic        'P O Br3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.467
_cell_length_b                   9.938
_cell_length_c                   6.192
_cell_volume                     582.562
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Templeton_ACBCAR_1971_85.cif
_cod_data_source_block           Br3O1P1
_cod_original_cell_volume        582.5622
_cod_original_formula_sum        'Br3 O1 P1'
_cod_database_code               2106216
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
O1 O-2 0.174 0.25 0.494 1 0.0
Br2 Br-1 0.4801 0.25 0.6096 1 0.0
P1 P+5 0.3102 0.25 0.3799 1 0.0
Br1 Br-1 0.3469 0.079 0.1799 1 0.0
