#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/37/8103777.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_8103777
loop_
_publ_author_name
'Redhammer, G.J.'
'Roth, G.'
_publ_section_title
;
 Structural variations in the aegirine solid-solution series (Na, Li) Fe
 Si2 O6 at 298 K and 80 K
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              63
_journal_page_last               72
_journal_volume                  217
_journal_year                    2002
_chemical_formula_sum            'Fe Li0.501 Na0.499 O6 Si2'
_chemical_name_systematic        '(Na0.499 Li0.501) Fe (Si2 O6)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.927
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.645
_cell_length_b                   8.7288
_cell_length_c                   5.2988
_cell_volume                     421.983
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Redhammer_ZEKRDZ_2002_1072.cif
_cod_data_source_block           Fe1Li0.501Na0.499O6Si2
_cod_original_cell_volume        421.9826
_cod_original_formula_sum        'Fe1 Li0.501 Na0.499 O6 Si2'
_cod_database_code               8103777
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
Fe1 Fe+3 0 0.8985 0.25 1 0.0
Na1 Na+1 0 0.2894 0.25 0.499 0.0
O2 O-2 0.3623 0.257 0.314 1 0.0
O3 O-2 0.3542 0.9954 0.5326 1 0.0
O1 O-2 0.1155 0.0819 0.1433 1 0.0
Li1 Li+1 0 0.2894 0.25 0.501 0.0
Si1 Si+4 0.294 0.0893 0.2511 1 0.0
