#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:14:33 +0200 (Mon, 18 Aug 2025) $
#$Revision: 301778 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/69/1536981.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_1536981
loop_
_publ_author_name
'Kraft, T.'
'Jansen, M.'
_publ_section_title
;
 Zur Existenz des Tetrahydrogenorthoperiodations. Die Kristallstruktur von
 LiH4IO6.H2O
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              805
_journal_page_last               808
_journal_volume                  620
_journal_year                    1994
_chemical_formula_sum            'H6 I Li O7'
_chemical_name_systematic        'Li (H4 I O6) (H2 O)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.37
_cell_angle_beta                 96.37
_cell_angle_gamma                114.724
_cell_formula_units_Z            2
_cell_length_a                   5.6474
_cell_length_b                   5.7441
_cell_length_c                   9.703
_cell_volume                     273.604
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Kraft_ZAACAB_1994_1618.cif
_cod_data_source_block           H6I1Li1O7
_cod_original_cell_volume        273.6035
_cod_original_formula_sum        'H6 I1 Li1 O7'
_cod_database_code               1536981
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
O6 O-2 0.1637 0.3002 0.4588 1 0.0
H6 H+1 0.318 -0.36 -0.126 1 0.0
H3 H+1 0.614 0.382 0.3951 1 0.0
H2 H+1 -0.257 0.051 0.2592 1 0.0
H5 H+1 0.31 -0.3 -0.004 1 0.0
O4 O-2 0.1655 -0.0591 0.1092 1 0.0
H4 H+1 0.069 -0.191 0.4198 1 0.0
O7 O-2 0.1959 0.3975 0.2027 1 0.0
O3 O-2 0.5516 0.2581 0.3313 1 0.0
H1 H+1 0.198 0.512 0.2586 1 0.0
O5 O-2 0.1511 -0.1779 0.3579 1 0.0
I1 I+7 0.16944 0.11388 0.28623 1 0.0
O1 O-2 -0.2124 -0.0546 0.2292 1 0.0
O2 O-2 0.3478 -0.3769 -0.0451 1 0.0
Li1 Li+1 -0.2508 -0.2652 0.0064 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047292
