#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000154.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_1000154
_chemical_name_systematic          'Dilead zirconium fluoride'
_chemical_formula_structural       'Pb2 Zr F8'
_chemical_formula_sum              'F8 Pb2 Zr'
_publ_section_title
;
Synthesis and crystal structure of $-alpha-(Ba2 Zr F8) and Pb2 Zr F8
determined ab initio from synchrotron and neutron powder diffraction
data
;
loop_
_publ_author_name
  'Le Bail, A'
  'Laval, J-P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                357
_journal_page_last                 372
_cell_length_a                     10.0800(3)
_cell_length_b                     5.3262(1)
_cell_length_c                     11.6637(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       626.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  Zr4+   4.000
  F1-   -1.000
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+   4 c 0.8714(2) 0.25 0.9197(1) 1.  0 d
  Pb2   Pb2+   4 c 0.4570(2) 0.25 0.1565(1) 1.  0 d
  Zr1   Zr4+   4 c 0.2498(4) 0.25 0.8724(2) 1.  0 d
  F1    F1-    8 d 0.0888(11) 0.4601(27) 0.8776(11) 1.  0 d
  F2    F1-    8 d 0.1112(10) 0.9998(28) 0.4638(10) 1.  0 d
  F3    F1-    8 d 0.3690(12) 0.4967(24) 0.7677(10) 1.  0 d
  F4    F1-    4 c 0.1870(16) 0.25 0.0455(15) 1.  0 d
  F5    F1-    4 c 0.1779(16) 0.25 0.7070(15) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1000154