data_2106225
_publ_section_title
;
 Remeasurement of optically active NaClO3 and NaBrO3
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3601
_journal_page_last               3604
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'Br Na O3'
_chemical_name_systematic        'Na Br O3'
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.70717
_cell_length_b                   6.70717
_cell_length_c                   6.70717
_cell_volume                     301.730
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Abrahams_ACBCAR_1977_762.cif
_cod_data_source_block           Br1Na1O3
_cod_original_cell_volume        301.7296
_cod_chemical_formula_sum_orig   'Br1 Na1 O3'
_cod_database_code               2106225
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
z,x,y
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
-z,x+1/2,-y+1/2
y,z,x
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-y+1/2,-z,x+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
O1 O-2 0.2882 0.5964 0.5085 1 0.0
Na1 Na+1 0.0775 0.0775 0.0775 1 0.0
Br1 Br+5 0.4067 0.4067 0.4067 1 0.0
