#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/84/1538413.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_1538413
loop_
_publ_author_name
'O'Daniel, H.'
'Hellner, E.'
_publ_section_title
;
 Zur Struktur von 3 Ca O. Si O2
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)
;
_journal_page_first              108
_journal_page_last               111
_journal_volume                  1950
_journal_year                    1950
_chemical_formula_sum            'Ca3 O5 Si'
_chemical_name_systematic        'Ca3 (Si O4) O'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   7.078
_cell_length_b                   7.078
_cell_length_c                   24.94
_cell_volume                     1082.052
_citation_journal_id_ASTM        NJMMAW
_cod_data_source_file            ODaniel_NJMMAW_1950_43.cif
_cod_data_source_block           Ca3O5Si1
_cod_original_formula_sum        'Ca3 O5 Si1'
_cod_database_code               1538413
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O2 O-2 0 0 0.5 1 0.0
Ca2 Ca+2 0 0 0.111 1 0.0
Ca1 Ca+2 0.49 -0.49 0.117 1 0.0
O1 O-2 0.5 0.5 0.5 1 0.0
O6 O-2 0 0 -0.747 1 0.0
O3 O-2 -0.47 0.47 0.01 1 0.0
Ca4 Ca+2 0 0 -0.111 1 0.0
O5 O-2 -0.18 0.18 -0.045 1 0.0
O4 O-2 -0.18 0.18 0.05 1 0.0
Ca3 Ca+2 -0.49 0.49 -0.117 1 0.0
Si1 Si+4 -0.19 0.19 0.005 1 0.0
O7 O-2 0.165 0.835 0.04 0.33 0.0
Ca5 Ca+2 0 0 -0.667 1 0.0
