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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012619.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_9012619
loop_
_publ_author_name
'Bolotina, N. B.'
'Maksimov, B. A.'
'Simonov, V. I.'
'Derzhavin, S. I.'
'Uvarova, T. V.'
'Apollonov, V. V.'
_publ_section_title
;
 Atomic structure and spectral properties of LiCaAlF6:Cr3+ single crystals
 Locality: synthetic
 Sample: LiCaAlF6:Cr3+
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              446
_journal_page_last               450
_journal_volume                  38
_journal_year                    1993
_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                   5.008
_cell_length_b                   5.008
_cell_length_c                   9.642
_cell_volume                     209.424
_exptl_crystal_density_diffrn    2.981
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_12951'
_[local]_cod_chemical_formula_sum_orig 'Ca Li Al F6'
_cod_database_code               9012619
loop_
_symmetry_equiv_pos_as_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 0.00803
Li 0.33333 0.66667 0.25000 0.01721
Al 0.66667 0.33333 0.25000 0.00650
F 0.37680 0.03100 0.14340 0.01184
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.00950 0.00950 0.00130 0.00480 0.00000 0.00000
Li 0.01540 0.01540 0.00470 0.00770 0.00000 0.00000
Al 0.00680 0.00680 0.00140 0.00340 0.00000 0.00000
F 0.01230 0.01050 0.00260 0.00430 -0.00230 -0.00070