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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101116.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_1101116
_journal_name_full  'Journal of Solid State Chemistry'
_journal_page_first  3655
_journal_volume  178
_journal_year  2005
loop_
_publ_author_name
"Body, M., Silly, G., Legein, C., Buzar\'e, J.-Y., Calvayrac, F., Blaha, P."
_publ_section_title
;
Structural investigations of b-CaAlF5 by coupling powder XRD, NMR, EPR
and spectroscopic parameter calculations
;
_chemical_formula_sum  'Ca Al F5'
_chemical_formula_structural  CaAlF5
_chemical_name_common  'CALCIUM PENTAFLUOROALUMINATE'
_chemical_formula_weight  162.051
_cell_length_a  5.3361(1)
_cell_length_b  9.8298(2)
_cell_length_c  7.3271(1)
_cell_angle_alpha  90.000
_cell_angle_beta  109.911(1)
_cell_angle_gamma  90.000
_cell_volume  361.4(1)
_cell_formula_units_Z  4
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_int_tables_number  14
_symmetry_space_group_name_Hall  -P_2ybc
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 'x, 0.500-y, 0.500+z'
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_Wyckoff_symbol
_atom_site_u_iso_or_equiv
Ca1 Ca 0.4717(4) 0.4818(2) 0.2460(4) 1.000 4e 2.9(1)
Al1 Al 0.0985(5) 0.2502(4) -0.1001(6) 1.000 4e 2.1(1)
F1 F 0.1081(8) 0.6104(5) 0.1751(8) 1.000 4e 3.4(1)
F2 F 0.8468(9) 0.3632(4) 0.3541(8) 1.000 4e 2.3(1)
F3 F 0.6273(8) 0.6277(4) 0.0603(8) 1.000 4e 3.7(2)
F4 F 0.1473(6) 0.2812(4) 0.1574(9) 1.000 4e 2.7(1)
F5 F 0.3368(8) 0.1207(4) 0.9849(9) 1.000 4e 3.0(1)