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#$Date: 2017-11-02 14:00:59 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/78/1547869.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_1547869
loop_
_publ_author_name
'Kanzaki, M.'
'Xue, X.'
'Wu, Y.'
'Nie, S.'
_publ_section_title
;
 Crystal structures of two oxygen-deficient perovskite phases in the
 CaSiO3-CaAlO2.5 join :low pressure CaAl0.5Si0.5O2.75 phase model1
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              717
_journal_page_last               733
_journal_volume                  44
_journal_year                    2017
_chemical_formula_sum            'Al0.5 Ca O2.75 Si0.5'
_chemical_name_common            'low-pressure CaAl0.4Si0.6O2.8 phase model1'
_chemical_name_mineral           'low-pressure CaAl0.5Si0.5O2.75 phase model1'
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.0114(8)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   9.1372(2)
_cell_length_b                   5.22418(11)
_cell_length_c                   17.5119(4)
_cell_volume                     823.19(3)
_cod_data_source_file            defect-pv-8layer-model1.cif
_cod_data_source_block           CaAl0.5Si0.5O2.75_model1
_cod_original_formula_sum        'Ca1.0 Al0.5 Si0.5 O2.75'
_cod_database_code               1547869
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Ca1 1.0 0.000000 0.189(3) 0.000000 Biso 1.2(2) Ca
Ca1' 1.0 0.000000 0.700(4) 0.500000 Biso 0.8(2) Ca
Ca2 1.0 0.3791(7) 0.240(2) 0.1390(5) Biso 0.5(2) Ca
Ca2' 1.0 0.6239(7) 0.750(3) 0.3610(4) Biso 0.3(1) Ca
Ca3 1.0 0.2476(9) 0.752(2) 0.2501(7) Biso 0.53(4) Ca
Si1 1.0 0.1907(9) 0.741(3) 0.0820(7) Biso 0.42(4) Si
Si2 1.0 0.3078(9) 0.739(3) 0.4204(7) Biso 0.42(4) Si
Al1 1.0 0.0612(11) 0.250000 0.1902(7) Biso 0.45(4) Al
Al2 1.0 0.4371(11) 0.244(4) 0.3113(7) Biso 0.45(4) Al
O1 1.0 0.1468(15) 0.785(4) -0.0098(10) Biso 0.53(4) O
O2 1.0 0.1017(18) 0.959(4) 0.1230(12) Biso 0.53(4) O
O3 1.0 0.3657(18) 0.767(4) 0.1188(13) Biso 0.53(4) O
O4 1.0 0.1355(21) 0.463(4) 0.1093(12) Biso 0.53(4) O
O5 1.0 -0.0268(17) 0.029(4) 0.2534(12) Biso 0.53(4) O
O6 1.0 0.0086(19) 0.517(4) 0.2480(14) Biso 0.53(4) O
O7 1.0 0.2451(23) 0.223(3) 0.2482(15) Biso 0.53(4) O
O8 1.0 0.3266(13) 0.799(4) 0.5112(10) Biso 0.53(4) O
O9 1.0 0.3732(20) 0.477(5) 0.3865(13) Biso 0.53(4) O
O10 1.0 0.1307(19) 0.747(5) 0.3815(13) Biso 0.53(4) O
O11 1.0 0.3810(20) 0.962(5) 0.3751(13) Biso 0.53(4) O