#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001413.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_1001413
_chemical_name_systematic          'Lithium borouranate'
_chemical_formula_structural       'Li B U O5'
_chemical_formula_sum              'B Li O5 U'
_publ_section_title
;
Synthese et structure du borouranate de lithium LiBUO~5~
;
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                372
_journal_page_last                 374
_cell_length_a                     5.767(2)
_cell_length_b                     10.574(3)
_cell_length_c                     6.835(2)
_cell_angle_alpha                  90
_cell_angle_beta                   105.04(3)
_cell_angle_gamma                  90
_cell_volume                       402.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_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
  U6+    6.000
  O2-   -2.000
  B3+    3.000
  Li1+   1.000
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
  U1    U6+    4 e 0.0985(1) 0.0654(1) 0.2710(1) 1.  0 d
  O1    O2-    4 e 0.1519(34) 0.0847(17) 0.9532(27) 1.  0 d
  O2    O2-    4 e 0.8521(31) 0.1734(21) 0.2128(27) 1.  0 d
  O3    O2-    4 e 0.1373(35) 0.0895(18) 0.6114(29) 1.  0 d
  O4    O2-    4 e 0.6651(34) 0.0506(18) 0.6777(32) 1.  0 d
  O5    O2-    4 e 0.3506(31) 0.2427(18) 0.3302(30) 1.  0 d
  B1    B3+    4 e 0.2167(50) 0.1441(31) 0.7976(44) 1.  0 d
  Li1   Li1+   4 e 0.5583(84) 0.2320(51) 0.6242(75) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  U1    0.0061(2) -0.0003(1) 0.0011(2) 0.0005(1) 0.0001(1) 0.0062(2)
  O1    0.0133(63) -0.0004(25) -0.0096(42) 0.0001(18) -0.0023(21) 0.0001(42)
  O2    0.0057(57) -0.0007(28) -0.0015(47) 0.0022(22) 0.0043(27) 0.0102(52)
  O3    0.0118(61) 0.0015(27) 0.0001(43) 0.001(2) 0.0042(23) 0.0039(45)
  O4    0.0103(60) 0.0011(27) 0.0032(49) 0.0006(21) 0.0013(26) 0.0097(50)
  O5    0.0037(53) 0.0029(23) 0.0024(25) 0.0004(19) 0.0021(25) 0.0113(52)
_refine_ls_R_factor_all            0.062