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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/13/1521350.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_1521350
loop_
_publ_author_name
'le Meins, J.M.'
'Greneche, J.M.'
'Courbion, G.'
_publ_section_title
;
 Hydrothermal synthesis, structural, and magnetic studies of a new
 fluoropyrophosphate: Ba Fe(II)2 P2 O7 F2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              286
_journal_page_last               294
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            'Ba F2 Fe2 O7 P2'
_chemical_name_systematic        'Ba Fe2 (P2 O7) F2'
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.878
_cell_length_b                   11.847
_cell_length_c                   4.588
_cell_volume                     373.847
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            leMeins_JSSCBI_1999_392.cif
_cod_data_source_block           Ba1F2Fe2O7P2
_cod_original_formula_sum        'Ba1 F2 Fe2 O7 P2'
_cod_database_code               1521350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z
x+1/2,-y,-z
-x,y+1/2,-z
-x,-y,-z
x-1/2,y-1/2,-z
-x-1/2,y,z
x,-y-1/2,z
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
O3 O-2 0.25 0.25 0.3686 1 0.0
O1 O-2 0.25 0.4519 0.2491 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
F1 F-1 0.25 0.6144 0.8684 1 0.0
P1 P+5 0.25 0.12589 0.5118 1 0.0
Ba1 Ba+2 0.25 0.75 0.38923 1 0.0
O2 O-2 0.06542 0.3835 0.6907 1 0.0
