#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004701.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_7004701
loop_
_publ_author_name
'Martineau, Charlotte'
'Fayon, Franck'
'Legein, Christophe'
'Buzaré, Jean-Yves'
'Body, Monique'
'Massiot, Dominique'
'Goutenoire, François'
_publ_section_title
;
 Structure determination of β-Pb2ZnF6 by coupling multinuclear solid
 state NMR, powder XRD and ab initio calculations
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6150
_journal_page_last               6158
_journal_paper_doi               10.1039/b810863c
_journal_year                    2008
_chemical_formula_structural     Pb2ZnF6
_chemical_formula_sum            'F24 Pb8 Zn4'
_chemical_formula_weight         593.78
_chemical_name_common            'Dilead hexafluorozincate'
_chemical_name_systematic        'Dilead hexafluorozincate'
_space_group_IT_number           138
_symmetry_Int_Tables_number      138
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_audit_creation_date             08-01-16
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.6325(10)
_cell_length_b                   5.6325(10)
_cell_length_c                   16.2474(10)
_cell_measurement_temperature    363
_cell_volume                     515.45(13)
_diffrn_reflns_number            286
_cod_data_source_file            b810863c.txt
_cod_data_source_block           Pb2ZnF6_beta_XRD
_cod_original_cell_volume        515.4(3)
_cod_original_sg_symbol_Hall     -P_4ac_2ac
_cod_original_sg_symbol_H-M      'P 42/n c m'
_cod_database_code               7004701
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x, z+1/2'
3 '-x+1/2, -y+1/2, z'
4 'y, -x+1/2, z+1/2'
5 'x+1/2, -y, -z+1/2'
6 '-x, y+1/2, -z+1/2'
7 'y+1/2, x+1/2, -z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 'y+1/2, -x, -z+1/2'
11 'x+1/2, y+1/2, -z'
12 '-y, x+1/2, -z+1/2'
13 '-x+1/2, y, z+1/2'
14 'x, -y+1/2, z+1/2'
15 '-y+1/2, -x+1/2, z'
16 'y, x, 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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Pb Pb 0.9954(4) 0.9954(4) 0.1546(5) 1.000 8 i 0 Uiso 0.01825(3)
Zn Zn 0.0000 0.0000 0.5000 1.000 4 c 0 Uiso 0.01287(9)
F1 F 0.0387(2) 0.0387(2) 0.3817(5) 1.000 8 i 0 Uiso 0.03166
F2 F 0.7500 0.2500 0.0000 1.000 4 a 0 Uiso 0.03166
F3 F 0.2500 0.2500 0.045(2) 1.000 4 e 0 Uiso 0.03166
F4 F 0.7500 0.2500 0.7500 1.000 4 b 0 Uiso 0.03166
F5 F 0.2500 0.2500 0.252(3) 1.000 4 e 0 Uiso 0.03166
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pb 2.000 0.950
Zn 2.000 0.600
F -1.000 1.150
