#------------------------------------------------------------------------------
#$Date: 2020-10-04 02:50:22 +0100 (Sun, 04 Oct 2020) $
#$Revision: 256976 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/02/3000276.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_3000276
loop_
_publ_author_name
'Kanzaki, M.'
_publ_section_title
;
 Crystal structure of Ca(Fe0.4Si0.6)O2.8 oxygen-deficient perovskite
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              843
_journal_page_last               846
_journal_paper_doi               10.2109/jcersj2.20138
_journal_volume                  128
_journal_year                    2020
_chemical_formula_sum            'Ca Fe0.4 O2.8 Si0.6'
_chemical_name_common            Ca(Fe3+0.4Si0.6)O2.8
_chemical_name_mineral           'Ca Fe oxygen-deficient silicate perovskite'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 97.8775(10)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            20
_cell_length_a                   9.2727(2)
_cell_length_b                   5.27291(11)
_cell_length_c                   21.9357(5)
_cell_volume                     1062.41(4)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            FeCaSi-Pv.cif
_cod_data_source_block           CaFeSi-perovskite
_cod_depositor_comments
'Releasing structure 3000276 into public domain as published material.'
_cod_original_cell_volume        1062.401331
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ca Fe0.4 Si0.6 O2.8'
_cod_database_code               3000276
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 -x,y,-z+1/2
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,-z
7 -x+1/2,y+1/2,-z+1/2
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
M2Fe 0.9133 0.0515(3) 0.2453(7) 0.90100(7) Biso 0.210000 Fe
M2Si 0.0867 0.051460 0.245330 0.901000 Biso 0.210000 Si
M1Fe 0.1734 0.250000 0.250000 0.500000 Biso 0.210000 Fe
M1Si 0.8266 0.250000 0.250000 0.500000 Biso 0.210000 Si
Ca1 1.0 0.000000 0.8213(10) 0.250000 Biso 1.527000 Ca
Ca2 1.0 0.7936(4) 0.7416(8) 0.64113(11) Biso 0.691000 Ca
Ca3 1.0 0.4058(4) 0.7515(9) 0.45898(10) Biso 0.896000 Ca
T 1.0 0.6430(5) 0.7645(13) 0.18678(16) Biso 1.084000 Si
O1 1.0 0.8373(9) 0.2064(18) 0.2418(3) Biso 1.414000 O
O2 1.0 0.8681(10) 0.538(2) 0.5549(5) Biso 1.414000 O
O3 1.0 0.8037(9) 0.246(3) 0.6567(4) Biso 1.414000 O
O4 1.0 0.9265(10) 0.4398(18) 0.8321(4) Biso 1.414000 O
O5 1.0 0.8977(9) 0.7824(18) 0.4530(5) Biso 1.414000 O
O6 1.0 0.9641(10) 0.0566(18) 0.3501(4) Biso 1.414000 O
O7 1.0 0.1772(10) 0.0246(18) 0.9563(5) Biso 1.414000 O