#------------------------------------------------------------------------------
#$Date: 2023-11-23 10:33:10 +0100 (Thu 23 de Nov de 2023) $
#$Revision: 287753 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222880.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_7222880
loop_
_publ_author_name
'Mueller, P.'
'Bronger, W.'
_publ_section_title
;
 Darstellung und Kristallstruktur von Na3 Fe Se3
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (33,1978-41,1986)
;
_journal_page_first              646
_journal_page_last               648
_journal_volume                  36
_journal_year                    1981
_chemical_formula_sum            'Fe2 Na6 Se6'
_chemical_name_systematic        'Na6 Fe2 Se6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.5
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.452
_cell_length_b                   7.176
_cell_length_c                   13.081
_cell_volume                     699.487
_citation_journal_id_ASTM        ZNBAD2
_cod_data_source_file            Mueller_ZNBAD2_1981_1334.cif
_cod_data_source_block           Fe1Na3Se3
_cod_depositor_comments
;

2023-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            4
_cod_original_cell_volume        699.4871
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Fe1 Na3 Se3'
_cod_database_code               7222880
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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
Na1 Na+1 0.728 0.512 0.2199 1 0.0
Na3 Na+1 0.213 0.488 0.0962 1 0.0
Se3 Se-2 0.874 0.2496 0.0736 1 0.0
Se1 Se-2 0.9146 0.2952 0.4249 1 0.0
Fe1 Fe+3 0.5774 0.1313 0.0765 1 0.0
Na2 Na+1 0.341 0.489 0.3866 1 0.0
Se2 Se-2 0.0731 0.7292 0.274 1 0.0
