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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/05/1000502.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_1000502
loop_
_publ_author_name
'Corbel, G'
'Leblanc, M'
'Antic-Fidancev, E'
'Lemaitre-Blaise, M'
_publ_section_title
;
Crystal structure of sodium rare earth oxyborates Na2 Ln2 (B O3)2 O(Ln
= Sm, Eu, and Gd) and optical analysis of Na2 Gd2 (B O3)2 O:Eu(3+)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              35
_journal_page_last               44
_journal_paper_doi               10.1006/jssc.1998.8107
_journal_volume                  144
_journal_year                    1999
_chemical_formula_structural     'Na2 Gd2 O (B O3)2'
_chemical_formula_sum            'B2 Gd2 Na2 O7'
_chemical_name_systematic        'Sodium gadolinium oxide bis(borate)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.80(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.695(6)
_cell_length_b                   6.320(4)
_cell_length_c                   10.328(6)
_cell_volume                     617.5
_refine_ls_R_factor_all          0.039
_cod_database_code               1000502
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_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
Gd1 Gd3+ 4 e 0.18531(3) 0.08225(5) 0.08949(3) 1. 0 d
Gd2 Gd3+ 4 e 0.98249(3) 0.45948(5) 0.18103(3) 1. 0 d
Na1 Na1+ 4 e 0.5229(3) -0.0573(5) 0.2624(4) 1. 0 d
Na2 Na1+ 4 e 0.6094(4) 0.2622(7) 0.0469(4) 1. 0 d
O1 O2- 4 e 0.9728(5) 0.1235(8) 0.0959(5) 1. 0 d
O2 O2- 4 e 0.3179(5) -0.2556(8) 0.1359(6) 1. 0 d
O3 O2- 4 e 0.1700(5) 0.2621(8) 0.3645(5) 1. 0 d
O4 O2- 4 e 0.1504(5) 0.4594(8) 0.0877(6) 1. 0 d
O5 O2- 4 e 0.3980(5) 0.162(1) 0.0552(5) 1. 0 d
O6 O2- 4 e 0.8486(5) 0.2581(8) 0.2716(5) 1. 0 d
O7 O2- 4 e 0.3727(6) 0.149(1) 0.3401(6) 1. 0 d
B1 B3+ 4 e 0.3183(7) 0.251(1) 0.0797(7) 1. 0 d
B2 B3+ 4 e 0.2097(7) -0.347(1) 0.1496(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+ 3.000
Na1+ 1.000
O2- -2.000
B3+ 3.000
