#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003195.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_2003195
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        	1995
_journal_page_first    	181
_journal_page_last    	183
_publ_section_title
;
Lithium Berylloarsenate Hydrate, LiBeAsO~4~.H~2~O
;
loop_
_publ_author_name
'William T. A. Harrison'
'Thurman E. Gier'
'Galen D. Stucky'
_chemical_formula_sum            'As Be H2 Li O5'
_[local]_cod_chemical_formula_sum_orig 'H2 As1 Be1 Li1 O5'
_chemical_formula_structural    	'Li(BeAsO~4~).H~2~O'
_chemical_formula_analytical    	?
_chemical_formula_weight    	172.89
loop_
    _symmetry_equiv_pos_as_xyz
    'x,      y,      z'
    '1/2-x,  1/2+y,  1/2+z'
    '1/2+x,  1/2-y,  z'
    '-x,     -y,      1/2+z'
_symmetry_space_group_name_H-M    	'P n a 21'
_cell_length_a    	10.0416(4)
_cell_length_b    	8.0285(3)
_cell_length_c    	4.8553(2)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	391.43(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	2.934
_diffrn_radiation_type    	'Copper K\a'
_diffrn_radiation_wavelength    	1.54178
_exptl_absorpt_coefficient_mu    	11.14
_cell_measurement_temperature    	298(2)
_diffrn_measurement_device    	'Scintag PAD-X powder diffractometer'
_diffrn_measurement_method    	'\q/\q powder scan'
_exptl_absorpt_correction_type    	'none'
_refine_ls_structure_factor_coef    	'powder data points'
_refine_ls_R_factor_obs    	?
_refine_ls_wR_factor_obs    	?
_refine_ls_wR_factor_all    	?
_refine_ls_goodness_of_fit_obs    	?
_refine_ls_goodness_of_fit_all    	?
_refine_ls_number_reflns    	294
_refine_ls_number_parameters    	40
_refine_ls_weighting_scheme    	'1/[\s(y)]^2^'
_refine_ls_shift/esd_max    	'<0.01'
_refine_diff_density_max    	+0.30
_refine_diff_density_min    	-0.29
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    Li ? 'International_Tables_Vol_IV_Table_2.2B' ? ?
    Cl ? 'International_Tables_Vol_IV_Table_2.2B' ? ?
    Be ? 'International_Tables_Vol_IV_Table_2.2B' ? ?
    P ? 'International_Tables_Vol_IV_Table_2.2B' ? ?
    O ? 'International_Tables_Vol_IV_Table_2.2B' ? ?
##; ORTEPII (Johnson, 1976) and STRUPLO (Fischer, 1985)
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Be(1) 0.1518(16) 0.102(2) 0.333(3) 0.0058(9)
    As(1) 0.34704(18) 0.4026(3) 0.331(3) 0.0058(9)
    Li(1) 0.176(3) 0.292(4) -0.155(13) 0.01
    O(1) 0.0013(10) 0.1634(13) 0.266(3) 0.007(3)
    O(2) 0.2388(11) 0.2578(14) 0.210(3) 0.007(3)
    O(3) 0.1838(11) 0.0812(17) 0.657(2) 0.007(3)
    O(4) 0.1839(11) -0.0664(14) 0.171(2) 0.007(3)
    O(5) 0.5023(8) 0.0904(12) 0.827(4) 0.015(4)
_cod_database_code 2003195