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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/21/9012185.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_9012185
loop_
_publ_author_name
'Bevan, D. J. M.'
'Strahle, J.'
'Greis, O.'
_publ_section_title
;
 The crystal structure of tveitite, an ordered yttrofluorite mineral
 Note: a and b adjusted to match reported bond lengths
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              75
_journal_page_last               81
_journal_paper_doi               10.1016/0022-4596(82)90402-9
_journal_volume                  44
_journal_year                    1982
_chemical_formula_sum            'Ca6.5 F21.5 Y3'
_chemical_name_mineral           Tveitite-(Y)
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.9620
_cell_length_b                   16.9620
_cell_length_c                   9.6664
_cell_volume                     2408.516
_exptl_crystal_density_diffrn    3.871
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Y3 Ca6.5 F21.5'
_cod_database_code               9012185
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Y 0.01690 0.14890 0.17860 1.00000 0.00760
Ca1 0.00000 0.00000 0.53530 0.50000 0.03546
Ca2 0.26540 0.23480 0.15570 1.00000 0.00127
Ca3 0.17490 0.40590 0.16720 1.00000 0.01520
F1 0.19580 0.08310 0.00400 1.00000 0.01267
F2 0.11020 0.09750 0.23490 1.00000 0.01773
F3 0.01900 0.14950 0.41460 1.00000 0.00127
F4 0.27020 0.10240 0.25730 1.00000 0.00380
F5 0.15760 0.26860 0.25150 1.00000 0.00253
F6 0.03240 0.28420 0.09710 1.00000 0.00507
F7 0.29550 0.38380 0.07440 1.00000 0.00380
F8 0.00000 0.00000 0.06000 0.50000 0.01773