#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000040.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_1000040
loop_
_publ_author_name
'Colville, A A'
'Geller, S'
_publ_section_title
;
Crystal structures of Ca₂ Fe~1.43~ Al~0.57~ O₅ and  Ca₂ Fe~1.28~ 
Al~0.72~ O₅
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              3196
_journal_page_last               3200
_journal_paper_doi               10.1107/S0567740872007733
_journal_volume                  28
_journal_year                    1972
_chemical_formula_structural     'Ca2 Fe1.40 Al0.60 O5'
_chemical_formula_sum            'Al0.6 Ca2 Fe1.4 O5'
_chemical_name_systematic        'Calcium aluminium iron oxide (2/0.6/1.4/5)'
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      46
_symmetry_space_group_name_Hall  'I 2 -2b'
_symmetry_space_group_name_H-M   'I b m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.588(5)
_cell_length_b                   14.61(2)
_cell_length_c                   5.380(5)
_cell_volume                     439.2
_refine_ls_R_factor_all          0.029
_cod_original_formula_sum        'Al.6 Ca2 Fe1.4 O5'
_cod_database_code               1000040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 c 0.0270(1) 0.1084(1) 0.4910(3) 1. 0 d
Fe1 Fe3+ 4 a 0. 0. 0. 0.85 0 d
Al1 Al3+ 4 a 0. 0. 0. 0.15 0 d
Fe2 Fe3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.55 0 d
Al2 Al3+ 4 b 0.9293(2) 0.25 0.9516(4) 0.45 0 d
O1 O2- 8 c 0.2533(8) 0.9856(2) 0.2520(8) 1. 0 d
O2 O2- 8 c 0.0687(6) 0.1429(2) 0.0269(8) 1. 0 d
O3 O2- 4 b 0.8668(8) 0.25 0.6147(9) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Fe3+ 3.000
Al3+ 3.000
O2- -2.000
