#------------------------------------------------------------------------------
#$Date: 2017-06-12 06:06:30 +0300 (Mon, 12 Jun 2017) $
#$Revision: 197736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/62/1546291.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_1546291
loop_
_publ_author_name
'Momma, K.'
'Ikeda, T.'
'Nishikubo, K.'
'Takahashi, N.'
'Honma, C.'
'Takada, M.'
'Furukawa, Y.'
'Nagase, T.'
'Kudoh, Y.'
_publ_section_title
;
 New silica clathrate minerals that are isostructural with natural gas
 hydrates
;
_journal_name_full               'Nature Communications'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1138/ncomms1196
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'Al0.024 Na0.015 O4 Si1.978'
_chemical_name_common            'silica clathrate sII'
_chemical_name_mineral           chibaite
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            68
_cell_length_a                   13.7002(2)
_cell_length_b                   13.7002(2)
_cell_length_c                   19.4438(4)
_cell_volume                     3649.51(11)
_cod_data_source_file            chibaite-tetra.cif
_cod_data_source_block           chibaite-tetra
_cod_original_formula_sum        'Na0.015 Si1.978 Al0.024 O4'
_cod_database_code               1546291
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x, -y+1/2, z'
'x, y+1/2, -z'
'-y+1/4, x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+1/4'
'-y+3/4, x+3/4, -z+3/4'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
T1 1.0 0.000000 0.250000 0.125000 Uiso 0.002600 T
T2 1.0 0.0011(7) 0.0675(4) 0.2175(4) Uiso 0.002600 T
T3 1.0 0.0007(7) 0.3661(4) 0.3684(4) Uiso 0.002600 T
T4 1.0 0.3125(4) 0.0721(5) 0.0609(4) Uiso 0.002600 T
T5 1.0 0.2070(5) 0.0570(5) 0.4261(4) Uiso 0.002600 T
O1 1.0 0.0946(7) 0.2350(10) 0.0792(5) Uiso 0.031200 O
O2 1.0 0.1048(10) 0.0292(7) 0.1976(7) Uiso 0.031200 O
O3 1.0 0.2618(9) 0.1749(9) 0.0496(7) Uiso 0.031200 O
O4 1.0 0.0133(11) 0.4063(10) 0.2950(7) Uiso 0.031200 O
O5 1.0 0.2507(10) 0.0050(10) 0.1184(7) Uiso 0.031200 O
O6 1.0 0.000000 0.250000 0.3665(10) Uiso 0.031200 O
O7 1.0 0.1060(13) 0.0966(13) 0.3898(7) Uiso 0.031200 O
O8 1.0 0.4230(13) 0.0874(13) 0.0812(7) Uiso 0.031200 O
O9 1.0 0.3167(10) 0.5065(9) 0.0094(8) Uiso 0.031200 O
Me1 0.9140 0.000000 0.000000 0.000000 Uiso 0.096000 C
Me2 0.2240 0.498(6) 0.191(3) 0.013(3) Uiso 0.105000 C
Me3 0.4990 0.030(2) 0.1767(16) 0.5839(15) Uiso 0.105000 C
