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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/60/1006024.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_1006024
loop_
_publ_author_name
'Rodriguez Carvajal, J'
'Vallet Regi, M'
'Gonzalez Calbet, J M'
_publ_section_title
;
Perovskite Threefold Superlattices: A Structure Determination of the
A~3~ M~3~ O~8~ Phase
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              423
_journal_page_last               430
_journal_paper_doi               10.1016/0025-5408(89)90023-8
_journal_volume                  24
_journal_year                    1989
_chemical_formula_structural     'Ca3 Mn1.2 Fe1.8 O8'
_chemical_formula_sum            'Ca3 Fe1.8 Mn1.2 O8'
_chemical_name_systematic        'Calcium manganese iron oxide (3/1.2/1.8/8)'
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P 2c -2c'
_symmetry_space_group_name_H-M   'P c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4761(2)
_cell_length_b                   11.1506(4)
_cell_length_c                   5.3603(2)
_cell_volume                     327.3
_refine_ls_R_factor_all          0.0808
_cod_database_code               1006024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,1/2+z
-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
Fe1 Fe3+ 2 e 0.3147(7) 0. 0.053(1) 1. 0 d
Mn1 Mn4+ 4 k 0.258(6) 0.3314(2) 0. 0.6 0 d
Fe2 Fe3+ 4 k 0.258(6) 0.3314(2) 0. 0.4 0 d
Ca1 Ca2+ 2 f 0.242(1) 0.5 0.492(2) 1. 0 d
Ca2 Ca2+ 4 k 0.2259(6) 0.1908(2) 0.518(1) 1. 0 d
O1 O2- 2 a 0.355(3) 0. 0.425(3) 1. 0 d
O2 O2- 2 f 0.325(3) 0.5 .000(4) 1. 0 d
O3 O2- 4 k 0.177(2) 0.147(1) -0.023(3) 1. 0 d
O4 O2- 4 g -0.009(3) 0.353(1) 0.248(5) 1. 0 d
O5 O2- 4 h 0.480(3) 0.3038(9) 0.287(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe3+ 3.000
Mn4+ 3.830
Ca2+ 2.000
O2- -2.000