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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/1/00/13/1001382.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_1001382
loop_
_publ_author_name
'Archaimbault, F'
'Odier, P'
'Choisnet, J'
_publ_section_title
;
Non-stoichiometric compounds with a defect Ca Fe~2~ O~4~ structure: The
mixed ferrites Ca~1-x/2~ Fe~2-x~ Sn~x~ O~4~ and Ca~1-(x+y)4$~//~2~
Li~y~ Fe~2-x~ Sn~x~ O~4~
;
_journal_coden_ASTM              SSIOD3
_journal_name_full               'Solid State Ionics'
_journal_page_first              1357
_journal_page_last               1363
_journal_volume                  28
_journal_year                    1988
_chemical_formula_structural     'Ca0.75 Fe1.5 Sn0.5 O4'
_chemical_formula_sum            'Ca0.75 Fe1.5 O4 Sn0.5'
_chemical_name_systematic
;
Calcium iron(III) tin(IV) oxide (.75/1.5/.5/4)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.265
_cell_length_b                   10.945
_cell_length_c                   3.01
_cell_volume                     305.2
_refine_ls_R_factor_all          0.079
_[local]_cod_chemical_formula_sum_orig 'Ca.75 Fe1.5 O4 Sn.5'
_cod_database_code               1001382
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,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+ 4 c 0.751(4) 0.650(3) 0.25 0.75 0 d
Fe1 Fe3+ 4 c 0.443(1) 0.610(1) 0.25 0.75 0 d
Sn1 Sn4+ 4 c 0.443(1) 0.610(1) 0.25 0.25 0 d
Fe2 Fe3+ 4 c 0.414(2) 0.102(1) 0.25 0.75 0 d
Sn2 Sn4+ 4 c 0.414(2) 0.102(1) 0.25 0.25 0 d
O1 O2- 4 c 0.208(4) 0.166(4) 0.25 1. 0 d
O2 O2- 4 c 0.127(4) 0.481(4) 0.25 1. 0 d
O3 O2- 4 c 0.528(5) 0.784(3) 0.25 1. 0 d
O4 O2- 4 c 0.419(3) 0.424(3) 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Fe3+ 3.000
Sn4+ 4.000
O2- -2.000