#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/96/1539611.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_1539611
loop_
_publ_author_name
'Averdunk, F.'
'Hoppe, R.'
_publ_section_title
;
 Zur Kenntnis von Ba Fe F4
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              111
_journal_page_last               117
_journal_volume                  559
_journal_year                    1988
_chemical_formula_sum            'Ba F4 Fe'
_chemical_name_systematic        'Ba Fe F4'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.834
_cell_length_b                   14.873
_cell_length_c                   4.24
_cell_volume                     367.901
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Averdunk_ZAACAB_1988_30.cif
_cod_data_source_block           Ba1F4Fe1
_cod_original_cell_volume        367.9009
_cod_original_sg_symbol_Hall     'C 2c -2 (z,y,-x)'
_cod_original_formula_sum        'Ba1 F4 Fe1'
_cod_database_code               1539611
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
x,y,-z
x+1/2,-y,z
x,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,y+1/2,-z+1/2
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
F2 F-1 0.0074 0.9201 0 1 0.0
F1 F-1 0.7236 0.331 0 1 0.0
Fe1 Fe+2 0.00116 0.41353 0 1 0.0
Ba1 Ba+2 0.46 0.34924 0.5 1 0.0
F4 F-1 0.199 0.3011 0 1 0.0
F3 F-1 0.8355 0.5311 0 1 0.0
