#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/14/1001443.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_1001443
loop_
_publ_author_name
'Cousson, A'
'Gasperin, M'
_publ_section_title
;
Synthese et structure du borate de thorium: ThB~2~O~5~
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              10
_journal_page_last               12
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     'Th (B2 O5)'
_chemical_formula_sum            'B2 O5 Th'
_chemical_name_systematic        'Thorium diborate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.5(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.545(3)
_cell_length_b                   6.937(2)
_cell_length_c                   10.263(3)
_cell_volume                     805.4
_refine_ls_R_factor_all          0.07
_cod_database_code               1001443
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+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
Th1 Th4+ 8 f 0.1820(1) 0.2007(2) 0.3066(1) 1. 0 d
B1 B3+ 8 f 0.0232(24) 0.2677(47) 0.5038(28) 1. 0 d
B2 B3+ 8 f 0.3656(32) 0.1940(55) 0.1295(35) 1. 0 d
O1 O2- 8 f 0.3162(16) 0.0290(38) 0.1924(17) 1. 0 d
O2 O2- 8 f 0.1902(17) 0.1371(36) 0.8376(20) 1. 0 d
O3 O2- 8 f 0.6441(19) 0.2463(35) 0.0343(21) 1. 0 d
O4 O2- 8 f 0.0271(20) 0.1956(35) 0.1288(23) 1. 0 d
O5 O2- 8 f 0.4660(22) 0.1748(35) 0.0895(24) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Th4+ 4.000
B3+ 3.000
O2- -2.000
