#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/23/9012332.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012332
loop_
_publ_author_name
'Viebahn, W.'
_publ_section_title
;Untersuchungen an quaternaren fluoriden LiMeIIMeIIIF6 die struktur von
 LiCaAlF6
;
_journal_name_full
'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_page_first              335
_journal_page_last               339
_journal_paper_doi               10.1002/zaac.19713860311
_journal_volume                  386
_journal_year                    1971
_chemical_formula_sum            'Al Ca F6 Li'
_chemical_name_mineral           Colquiriite
_space_group_IT_number           163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.996
_cell_length_b                   4.996
_cell_length_c                   9.636
_cell_formula_units_Z            2
_cell_volume                     208.292
_database_code_amcsd             0015777
_exptl_crystal_density_diffrn    2.997
_cod_original_formula_sum        'Ca Li Al F6'
_cod_database_code               9012332
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
y,-x+y,-z
-y,-x,1/2-z
-x+y,-x,z
-x,-x+y,1/2+z
-x,-y,-z
-x+y,y,1/2-z
-y,x-y,z
y,x,1/2+z
x-y,x,-z
x,x-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.00000 0.00000 0.00503
Li 0.33333 0.66667 0.25000 0.01267
Al 0.66667 0.33333 0.25000 0.00900
F 0.37550 0.03190 0.14380 0.01488
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015777
