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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/60/9016093.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9016093
loop_
_publ_author_name
'Lacorre, P.'
'Hervieu, M.'
'Pannetier, J.'
'Choisnet, J.'
'Raveau, B.'
_publ_section_title
;
 Neutron diffraction study of Li1+x (Li2x/3 Fe1-x Sn1+x/3) O4, a
 nonstoichiometric ramsdellite and its transition to a double hexagonal
 close packed structure for x = 0
 _cod_database_code 1000434
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              196
_journal_page_last               203
_journal_paper_doi               10.1016/0022-4596(83)90188-3
_journal_volume                  50
_journal_year                    1983
_chemical_formula_sum            'Fe2 Li2 O8 Sn2'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.012
_cell_length_b                   6.012
_cell_length_c                   9.776
_cell_formula_units_Z            2
_cell_volume                     306.006
_database_code_amcsd             0013517
_exptl_crystal_density_diffrn    5.329
_cod_duplicate_entry             1000434
_cod_original_formula_sum        'Li2 Fe2 Sn2 O8'
_cod_database_code               9016093
_amcsd_formula_title             LiFeSnO4
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li1 0.33333 0.66667 -0.09500 0.56000
Fe1 0.33333 0.66667 -0.09500 0.44000
Li2 0.00000 0.00000 0.50200 1.00000
Sn1 0.33333 0.66667 0.48620 1.00000
Li3 0.16750 -0.16750 0.21400 0.14670
Fe2 0.16750 -0.16750 0.21400 0.52000
Sn2 0.16750 -0.16750 0.21400 0.33330
O1 0.00000 0.00000 0.31450 1.00000
O2 0.33333 0.66667 0.10760 1.00000
O3 0.48080 -0.48080 0.34640 1.00000
O4 0.17370 -0.17370 0.60360 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013517
