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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/11/1531101.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_1531101
loop_
_publ_author_name
'Ayala, A.'
'Paschoal, C.W.A.'
'Castellano, E.E.'
'Gesland, J.Y.'
'Ellena, J.'
'Moreira, R.L.'
_publ_section_title
;
 Single-crystal structure determination and infrared reflectivity study of
 the Li2 Ca Hf F8 scheelite
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              5485
_journal_page_last               5495
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Ca F8 Hf Li2'
_chemical_name_systematic        'Li2 Ca Hf F8'
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1063
_cell_length_b                   5.1063
_cell_length_c                   10.5248
_cell_volume                     274.427
_citation_journal_id_ASTM        JCOMEL
_cod_data_source_file            Ayala_JCOMEL_2002_603.cif
_cod_data_source_block           Ca1F8Hf1Li2
_cod_original_cell_volume        274.4268
_cod_original_formula_sum        'Ca1 F8 Hf1 Li2'
_cod_database_code               1531101
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
-x,-y,z
-y,x,-z
x+1/2,y+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
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
Li2 Li+1 0 0 0.5 1 0.0
Ca1 Ca+2 0.5 0.5 0.5 1 0.0
F2 F-1 0.2877 0.1468 0.4102 1 0.0
F1 F-1 0.2886 0.6868 0.3204 1 0.0
Hf1 Hf+4 0.5 0 0.25 1 0.0
Li1 Li+1 0 0.5 0.25 1 0.0
