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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221507.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_7221507
loop_
_publ_author_name
'Schnabel, S.'
'Roehr, C.'
_publ_section_title
;
 Hydrates of Li3 V O4: synthesis and structural chemistry
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              1235
_journal_page_last               1245
_journal_volume                  62
_journal_year                    2007
_chemical_formula_sum            'H16 Li3 O12 V'
_chemical_name_systematic        'Li3 (V O4) (H2 O)8'
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.21
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.326
_cell_length_b                   6.537
_cell_length_c                   12.929
_cell_volume                     573.231
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Schnabel_ZNBSEN_2007_1362.cif
_cod_data_source_block           H16Li3O12V1
_cod_original_formula_sum        'H16 Li3 O12 V1'
_cod_database_code               7221507
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O12 O-2 0.45184 0.06421 0.52256 1 0.0
O8 O-2 0.96208 0.23258 0.56921 1 0.0
V1 V+5 0.81976 0.54835 0.299202 1 0.0
O4 O-2 0.03708 0.68095 0.35493 1 0.0
Li3 Li+1 -0.0006 0.0498 0.1179 1 0.0
O9 O-2 0.75406 0.20179 0.05258 1 0.0
O10 O-2 0.31854 0.5751 0.14328 1 0.0
O11 O-2 0.18437 0.18193 0.06411 1 0.0
O5 O-2 0.3739 0.44918 0.40447 1 0.0
Li2 Li+1 0.349 0.1517 0.36177 1 0.0
Li1 Li+1 0.4842 0.6455 0.06767 1 0.0
O7 O-2 0.08175 0.05299 0.28149 1 0.0
O3 O-2 0.85954 0.3019 0.34568 1 0.0
O2 O-2 0.63891 0.65466 0.33833 1 0.0
O6 O-2 0.53205 0.06527 0.29991 1 0.0
O1 O-2 0.7401 0.55245 0.15563 1 0.0
