#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000424.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_1000424
loop_
_publ_author_name
'Pierrard, A'
'de Kozak, A'
'Gredin, P'
'Renaudin, J'
_publ_section_title
;
The crystal structure of Pb7 Fe(II) Fe(III)6 F34: a new jarlite-type
compound
;
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1200
_journal_page_last               1204
_journal_paper_doi               10.1002/zaac.19966220716
_journal_volume                  622
_journal_year                    1996
_chemical_formula_structural     'Pb7 Fe7 F34'
_chemical_formula_sum            'F34 Fe7 Pb7'
_chemical_name_systematic        'Lead iron iron(III) fluoride (7/1/6/34)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.375(2)
_cell_length_b                   11.233(2)
_cell_length_c                   7.615(1)
_cell_volume                     1366.6
_refine_ls_R_factor_all          0.038
_cod_database_code               1000424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Pb1 Pb2+ 2 a 0. 0. 0. 1. 0 d
Pb2 Pb2+ 4 i 0.2585(1) 0. 0.1012(2) 1. 0 d
Pb3 Pb2+ 8 j 0.1463(1) 0.3089(1) 0.2955(1) 1. 0 d
Fe1 Fe2+ 2 d 0. 0.5 0.5 1. 0 d
Fe2 Fe3+ 4 i 0.1640(3) 0. 0.5346(6) 1. 0 d
Fe3 Fe3+ 8 j 0.1072(2) 0.2451(3) 0.8002(4) 1. 0 d
F1 F1- 8 j 0.3669(8) 0.6248(11) 0.0088(17) 1. 0 d
F2 F1- 8 j 0.3754(8) 0.1318(11) 0.0192(15) 1. 0 d
F3 F1- 8 j 0.2757(8) 0.2395(13) 0.1962(17) 1. 0 d
F4 F1- 8 j 0.0058(8) 0.2198(12) 0.1951(18) 1. 0 d
F5 F1- 8 j 0.4174(8) 0.1351(12) 0.3839(18) 1. 0 d
F6 F1- 8 j 0.4017(9) 0.3803(13) 0.3829(20) 1. 0 d
F7 F1- 8 j 0.2315(9) 0.1221(13) 0.4593(17) 1. 0 d
F8 F1- 4 i 0.7533(12) 0. 0.2333(23) 1. 0 d
F9 F1- 4 i 0.0990(14) 0. 0.2985(24) 1. 0 d
F10 F1- 4 i 0.5718(12) 0. 0.3176(25) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Fe2+ 2.000
Fe3+ 3.000
F1- -1.000
