#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
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#
# 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_9012618
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
;
_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                   5.007
_cell_length_b                   5.007
_cell_length_c                   9.642
_cell_volume                     209.340
_[local]_cod_data_source_file    12649.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Ca Li Al F6'
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 0.00775
Li 0.33333 0.66667 0.25000 0.01684
Al 0.66667 0.33333 0.25000 0.00655
F 0.37690 0.03110 0.14340 0.01173
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 0.00890 0.00890 0.00130 0.00450 0.00000 0.00000
Li 0.01430 0.01430 0.00490 0.00720 0.00000 0.00000
Al 0.00660 0.00660 0.00150 0.00330 0.00000 0.00000
F 0.01170 0.01000 0.00260 0.00400 -0.00230 -0.00070