#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013469.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_9013469
loop_
_publ_author_name
'Berggren, J.'
_publ_section_title
;
 Refinement of the crystal structure of dicalcium ferrite, Ca2Fe2O5
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              3616
_journal_page_last               3624
_journal_paper_doi               10.3891/acta.chem.scand.25-3616
_journal_volume                  25
_journal_year                    1971
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Srebrodolskite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4253
_cell_length_b                   14.7687
_cell_length_c                   5.5980
_cell_formula_units_Z            4
_cell_volume                     448.538
_database_code_amcsd             0011930
_exptl_crystal_density_diffrn    4.026
_cod_database_code               9013469
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01327 0.01215 0.01048 -0.00101 0.00208 0.00021
Fe1 0.00656 0.01547 0.00714 0.00020 -0.00015 0.00042
Fe2 0.00790 0.01105 0.00873 0.00000 -0.00008 0.00000
O1 0.01327 0.01989 0.00841 -0.00020 -0.00308 0.00126
O2 0.01789 0.01436 0.01365 0.00101 0.00008 0.00126
O3 0.01103 0.01768 0.01127 0.00000 -0.00108 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.48170 0.10800 0.02310
Fe1 0.00000 0.00000 0.00000
Fe2 -0.05410 0.25000 -0.06590
O1 0.26230 -0.01540 0.23770
O2 0.02240 0.14060 0.07150
O3 0.59810 0.25000 -0.12430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011930
