#------------------------------------------------------------------------------
#$Date: 2016-02-16 17:55:33 +0100 (mar 16 de feb de 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100295.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_8100295
loop_
_publ_author_name
'Grzechnik, Andrzej'
'Gesland, Jean-Yves'
_publ_section_title
;
Refinement of the crystal structure of dilithium zirconium hexafluoride, 
Li₂ZrF₆, synthesized at 11 GPa and 1063 K
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              3
_journal_page_last               4
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'Li2 Zr F6'
_chemical_formula_structural     'Li2 Zr F6'
_chemical_formula_sum            'F6 Li2 Zr'
_chemical_name_common            'dilitium zirconium hexafluoride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.9462(5)
_cell_angle_gamma                90.0
_cell_length_a                   7.42235(4)
_cell_length_b                   4.948873(30)
_cell_length_c                   10.96878(7)
_diffrn_ambient_environment      capillary
_diffrn_ambient_pressure         '1 atm.'
_diffrn_ambient_temperature      293
_exptl_crystal_pressure_history  'synthesized at 11 GPa'
_exptl_crystal_thermal_history   'synthesized at 11 GPa and 1063 K'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293 K' was changed to '293' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'F6 Li2 Zr1'
_cod_database_code               8100295
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Zr 0.25198(28) 0.51405(20) 0.00089(17) 1.0 Uiso 0.01670(17) 4
F1 0.4537(8) 0.1885(10) 0.4299(5) 1.0 Uiso 0.01 4
F2 0.1043(8) 0.3578(9) 0.8242(5) 1.0 Uiso 0.01 4
F3 0.0466(8) 0.2288(10) 0.5468(5) 1.0 Uiso 0.01 4
F4 0.3948(8) 0.2163(9) 0.6533(5) 1.0 Uiso 0.01 4
F5 0.2450(7) 0.6479(9) 0.3980(4) 1.0 Uiso 0.01 4
F6 0.2510(7) 0.7458(10) 0.6503(4) 1.0 Uiso 0.01 4
Li1 0.4071(22) 0.518(4) 0.3056(16) 1.0 Uiso 0.02 4
Li2 0.0381(22) -0.019(4) 0.1717(17) 1.0 Uiso 0.02 4
