#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100065.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_1100065
_chemical_name_systematic
;
Sodium Yttrium Boron Oxide (3/1/2/6)
;
_chemical_formula_structural       'Na3 Y B2 O6'
_chemical_formula_sum              'B2 Na3 O6 Y'
_publ_section_title
;
Synthesis and structural study of new rarte earth sodium
borates of Na~3~Ln(BO~2~)~3~(Ln=Y,Gd)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  P21/c
loop_
_publ_author_name
  'Zhang, Y'
  'Chen, X'
  'Liang, J'
  'Xu, T'
_journal_name_full                 'Journal of Alloys and Compounds'
_journal_volume                    333
_journal_year                      2002
_journal_page_first                 72
_journal_page_last                  75
_cell_length_a                      6.5050(3)
_cell_length_b                      8.5172(1)
_cell_length_c                     12.0213(1)
_cell_angle_alpha                  90
_cell_angle_beta                  118.72(7)
_cell_angle_gamma                  90
_cell_formula_units_Z              4
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  B3+   3.000
  Na1+  1.000
  Y3+   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
  B1    B3+    4 e  0.1536(8)  0.4464(3)  0.3739(1)  1.  0 d
  B2    B3+    4 e  0.3651(2)  0.5901(1)  0.1394(9)  1.  0 d
  Na1   Na1+   4 e  0.4027(6)  0.7955(1)  0.3763(3)  1.  0 d
  Na2   Na1+   4 e  0.0671(6)  0.2919(4)  0.0720(4)  1.  0 d
  Na3   Na1+   4 e  0.3352(5)  0.9472(4)  0.1138(3)  1.  0 d
  O1    O2-    4 e  0.2687(8)  0.3359(6)  0.4791(4)  1.  0 d
  O2    O2-    4 e  0.0539(7)  0.3791(8)  0.2552(4)  1.  0 d
  O3    O2-    4 e  0.1420(6)  0.5967(5)  0.3961(3)  1.  0 d
  O4    O2-    4 e  0.2578(7)  0.6913(5)  0.1785(4)  1.  0 d
  O5    O2-    4 e  0.2629(9)  0.5059(6)  0.0227(7)  1.  0 d
  O6    O2-    4 e  0.3999(9)  0.0772(6)  0.3074(4)  1.  0 d
  Y     Y3+    4 e  0.0982(2)  0.1266(1)  0.3294(1)  1.  0 d
_refine_ls_R_factor_all            0.05
_cod_database_code 1100065