#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010015.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
_chemical_name_systematic          'Sodium metaborate'
_chemical_formula_structural       'Na3 B3 O6'
_chemical_formula_sum              'B3 Na3 O6'
_publ_section_title
;
The crystal structure of sodium metaborate Na~3~ B~3~ O~6~
;
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_[local]_cod_cif_authors_sg_H-M  'R -3 c R'
loop_
_publ_author_name                  'Ssu-Mien=Fang'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    99
_journal_year                      1938
_journal_page_first                1
_journal_page_last                 8
_cell_length_a                     7.22(1)
_cell_length_b                     7.22
_cell_length_c                     7.22
_cell_angle_alpha                  111.48
_cell_angle_beta                   111.48
_cell_angle_gamma                  111.48
_cell_volume                       266.0
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.46(0)
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  B3+    3.000
  O2-   -2.000
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