#------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010015.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_1010015
loop_
_publ_author_name
'Ssu-Mien Fang'
_publ_section_title
;
 The crystal structure of sodium metaborate Na₃B₃O₆
;
_journal_coden_ASTM              ZEKGAX
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift für Kristallographie - Crystalline Materials
;
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1524/zkri.1938.99.1.1
_journal_volume                  99
_journal_year                    1938
_chemical_formula_structural     'Na3 B3 O6'
_chemical_formula_sum            'B3 Na3 O6'
_chemical_name_systematic        'Sodium metaborate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_cell_angle_alpha                111.48
_cell_angle_beta                 111.48
_cell_angle_gamma                111.48
_cell_formula_units_Z            2
_cell_length_a                   7.22(1)
_cell_length_b                   7.22(1)
_cell_length_c                   7.22(1)
_cell_volume                     266.0
_database_code_amcsd             0016948
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_meas      2.46(0)
_cod_original_sg_symbol_H-M      'R -3 c R'
_cod_database_code               1010015
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
-x,-y,-z
-y,-z,-x
-z,-x,-y
1/2+y,1/2+x,1/2+z
1/2+z,1/2+y,1/2+x
1/2+x,1/2+z,1/2+y
1/2-y,1/2-x,1/2-z
1/2-z,1/2-y,1/2-x
1/2-x,1/2-z,1/2-y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 6 e 0.696(3) -0.196 0.25 1. 0 d
B1 B3+ 6 e 0.362(6) 0.138 0.25 1. 0 d
O1 O2- 6 e 0.479(6) 0.021 0.25 1. 0 d
O2 O2- 6 e 0.138(6) 0.362 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
B3+ 3.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0016948
