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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008335.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_1008335
_chemical_name_systematic          'Lithium dihydrogenarsenate'
_chemical_formula_structural       'Li H2 As O4'
_chemical_formula_sum              'H2 As Li O4'
_publ_section_title                'Absolute structure of LiH~2~AsO~4~'
loop_
_publ_author_name
  'Fanchon, E'
  'Vicat, J'
  'Duc=Tran=Qui'
  'Boudjada, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                1022
_journal_page_last                 1025
_cell_length_a                     6.416(2)
_cell_length_b                     7.727(3)
_cell_length_c                     7.298(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       361.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  As5+   5.000
  O2-   -2.000
  Li1+   1.000
  H1+    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
  As1   As5+   4 a 0.30199(3) 0.42074(2) 0.17317 1.  0 d
  O1    O2-    4 a 0.2796(3) 0.3141(2) 0.3676(2) 1.  0 d
  O2    O2-    4 a 0.4218(3) 0.6172(2) 0.1998(2) 1.  0 d
  O3    O2-    4 a 0.0612(3) 0.4887(2) 0.0956(3) 1.  0 d
  O4    O2-    4 a 0.4216(3) 0.3093(2) 0.0098(2) 1.  0 d
  Li1   Li1+   4 a 0.4835(8) 0.7847(6) -0.0001(6) 1.  0 d
  H1    H1+    4 a -0.009(10) 0.359(8) 0.034(8) 1.  0 d
  H2    H1+    4 a 0.473(9) 0.632(7) 0.296(9) 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
  As1   0.0146(1) 0.0010(1) 0.0009(2) 0.0122(1) 0.0016(1) 0.0105(1)
  O1    0.0173(8) 0.0019(6) 0.0021(6) 0.0218(8) 0.0064(6) 0.0139(6)
  O2    0.0330(9) -0.0091(6) -0.0041(7) 0.0196(7) 0.0024(5) 0.0133(11)
  O3    0.0186(8) 0.0011(6) -0.0068(7) 0.0161(7) 0.0042(7) 0.0284(9)
  O4    0.0293(9) 0.0063(7) 0.0077(7) 0.0195(8) 0.0018(6) 0.0160(7)
  Li1   0.0186(20) -0.0002(17) -0.0018(15) 0.0225(21) 0.0002(14) 0.0131(16)
_refine_ls_R_factor_all            0.054