#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/59/1535961.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_1535961
loop_
_publ_author_name
'Velden, A.'
'Jansen, M.'
_publ_section_title
;
 Zur Kenntnis der inversen Perowskite M3 T O (M = Ca, Sr, Yb; T = Si, Ge,
 Sn, Pb)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              234
_journal_page_last               238
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Ca3 O Si'
_chemical_name_systematic        'Ca3 Si O'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.676
_cell_length_b                   6.6662
_cell_length_c                   9.4263
_cell_volume                     419.504
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Velden_ZAACAB_2004_1185.cif
_cod_data_source_block           Ca3O1Si1
_cod_original_cell_volume        419.5038
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca3 O1 Si1'
_cod_database_code               1535961
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 Si-4 0.994 -0.016 0.25 1 0.0
Ca1 Ca+2 0.0374 0.495 0.25 1 0.0
O1 O-2 0.5 0 0 1 0.0
Ca2 Ca+2 0.756 0.245 0.0135 1 0.0
