#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013960.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_9013960
loop_
_publ_author_name
'Evrard, O.'
'Malaman, B.'
'Jeannot, F.'
'Courtois, A.'
'Alebouyeh, H.'
'Gerardin, R.'
_publ_section_title
;
 Mise en evidence de CaFe4O6 et determination des structures cristalline des
 ferrites de calcium CaFe2+nO4+n (n=1,2,3): nouvel exemple d'intercroissance
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              112
_journal_page_last               119
_journal_paper_doi               10.1016/0022-4596(80)90471-5
_journal_volume                  35
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaFe4O6
_chemical_formula_sum            'Ca Fe4 O6'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.050
_cell_length_b                   9.986
_cell_length_c                   15.321
_cell_formula_units_Z            4
_cell_volume                     466.636
_database_code_amcsd             0013403
_exptl_crystal_density_diffrn    5.117
_cod_database_code               9013960
_amcsd_formula_title             CaFe4O6
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-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 0.65280 0.25000 0.00963
Fe2+ 0.00000 0.13520 0.45540 0.00494
Fe3+ 0.00000 0.40280 0.36290 0.00507
O1 0.00000 0.32110 0.25000 0.00811
O2 0.00000 0.77840 0.42200 0.01330
O3 0.00000 0.04120 0.34510 0.00963
O4 0.00000 0.50000 0.00000 0.01393
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013403
