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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124106.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_4124106
loop_
_publ_author_name
'Margadonna, S.'
'Karotsis, G.'
_publ_section_title
;
 Cooperative Jahn-Teller distortion, phase transitions, and weak
 ferromagnetism in the K Cr F3 perovskite
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16435
_journal_page_last               16437
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Cr F3 K'
_chemical_name_systematic        'K Cr F3'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2'
_symmetry_space_group_name_H-M   'I 1 1 2/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                93.686
_cell_formula_units_Z            4
_cell_length_a                   5.82642
_cell_length_b                   5.83517
_cell_length_c                   8.57547
_cell_volume                     290.947
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Margadonna_JACSAT_2006_1185.cif
_cod_data_source_block           Cr1F3K1
_cod_original_sg_symbol_Hall     '-C 2y (-x+z,x,y)'
_cod_original_formula_sum        'Cr1 F3 K1'
_cod_database_code               4124106
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,-y,-z
x,y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
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_U_iso_or_equiv
F2 F-1 0.239 0.202 0 1 0.0
F3 F-1 0 0.5 0.2305 1 0.0
F1 F-1 0.278 0.72 0 1 0.0
Cr2 Cr+2 0 0.5 0.5 1 0.0
K1 K+1 0 0 0.2516 1 0.0
Cr1 Cr+2 0 0.5 0 1 0.0
