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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530568.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_1530568
loop_
_publ_author_name
'Perez-Mendez, M.'
'Howie, R.A.'
'Glasser, F.P.'
_publ_section_title
;
 Ca3 Si O5 and its fluorine-stabilized aristotype. Synthesis, stability
 and postulated structure of Ca6-0.5x Si2 O10-x Fx
;
_journal_name_full               'Cement and Concrete Research'
_journal_page_first              57
_journal_page_last               63
_journal_volume                  14
_journal_year                    1984
_chemical_formula_sum            'Ca3 O5 Si'
_chemical_name_systematic        'Ca3 (Si O4) O'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.099
_cell_length_b                   7.099
_cell_length_c                   5.687
_cell_volume                     248.204
_citation_journal_id_ASTM        CCNRAI
_cod_data_source_file            Perez-Mendez_CCNRAI_1984_976.cif
_cod_data_source_block           Ca3O5Si1
_cod_original_cell_volume        248.2037
_cod_original_formula_sum        'Ca3 O5 Si1'
_cod_database_code               1530568
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
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
O3 O-2 0 0 0.5 1 0.0
O1 O-2 0.4184 0.2092 0.844 0.5 0.0
Ca1 Ca+2 0.3137 0.15685 0.25 1 0.0
Si1 Si+4 0.6667 0.3333 0.75 1 0.0
O2 O-2 0.6667 0.3333 0.4667 0.5 0.0
