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#$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101116.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
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
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3655
_journal_page_last               3643
_journal_paper_doi               10.1016/j.jssc.2005.09.021
_journal_volume                  178
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaAlF5
_chemical_formula_sum            'Al Ca F5'
_chemical_formula_weight         162.051
_chemical_name_common            'Calcium Pentafluoroaluminate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.911(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.3361(1)
_cell_length_b                   9.8298(2)
_cell_length_c                   7.3271(1)
_cell_volume                     361.4(1)
_database_code_amcsd             0018520
_exptl_crystal_density_diffrn    2.979
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ca Al F5'
_cod_database_code               1101116
_amcsd_formula_title             CaAlF5
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_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)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018520