data_1001443
_chemical_name_systematic          'Thorium diborate'
_chemical_formula_structural       'Th (B2 O5)'
_chemical_formula_sum              'B2 O5 Th'
_publ_section_title
;
Synthese et structure du borate de thorium: ThB~2~O~5~
;
loop_
_publ_author_name
  'Cousson, A'
  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                10
_journal_page_last                 12
_cell_length_a                     11.545(3)
_cell_length_b                     6.937(2)
_cell_length_c                     10.263(3)
_cell_angle_alpha                  90
_cell_angle_beta                   101.5(3)
_cell_angle_gamma                  90
_cell_volume                       805.4
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Th4+   4.000
  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
  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
_refine_ls_R_factor_all            0.07