#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (jue 27 de sep de 2018) $
#$Revision: 211196 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/08/1520830.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_1520830
loop_
_publ_author_name
'Berastegui, P.'
'Hull, S.'
'Eriksson, S.G.'
_publ_section_title
;
 A neutron diffraction study of the temperature dependence of Ca2 Fe2 O5
;
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              303
_journal_page_last               314
_journal_volume                  34
_journal_year                    1999
_chemical_formula_sum            'Ca2 Fe2 O5'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5946
_cell_length_b                   14.8273
_cell_length_c                   5.4307
_cell_volume                     450.492
_citation_journal_id_ASTM        MRBUAC
_cod_data_source_file            Berastegui_MRBUAC_1999_524.cif
_cod_data_source_block           Ca2Fe2O5
_cod_original_cell_volume        450.4919
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,y,-x)'
_cod_database_code               1520830
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z+1/2
-x+1/2,-y+1/2,z+1/2
-x,y+1/2,-z
-x,-y,-z
-x-1/2,y,z-1/2
x-1/2,y-1/2,-z-1/2
x,-y-1/2,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_U_iso_or_equiv
O3 O-2 0.8754 0.25 0.5994 1 0.0
Ca1 Ca+2 0.0221 0.1078 0.4826 1 0.0
O1 O-2 0.2382 -0.0156 0.2634 1 0.0
Fe1 Fe+3 0 0 0 1 0.0
Fe2 Fe+3 -0.0656 0.25 -0.0543 1 0.0
O2 O-2 0.0727 0.1408 0.0236 1 0.0
