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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/1/53/08/1530897.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_1530897
loop_
_publ_author_name
'Treushnikov, E.N.'
'Ilyukhin, V.V.'
'Belov, N.V.'
_publ_section_title
;
 Crystal structure of metastable phase of cement clinker of Ca-chloride
 orthosilicate Ca3 (Si O4) Cl2
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              1048
_journal_page_last               1051
_journal_volume                  193
_journal_year                    1970
_chemical_formula_sum            'Ca3 Cl2 O4 Si'
_chemical_name_systematic        'Ca3 Cl2 (Si O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.4
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.79
_cell_length_b                   6.76
_cell_length_c                   10.96
_cell_volume                     699.294
_citation_journal_id_ASTM        DANKAS
_cod_data_source_file            Treushnikov_DANKAS_1970_324.cif
_cod_data_source_block           Ca3Cl2O4Si1
_cod_original_cell_volume        699.2943
_cod_original_formula_sum        'Ca3 Cl2 O4 Si1'
_cod_database_code               1530897
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,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 0.1209 0.2493 0.0306 1 0.0
Cl1 Cl-1 0.5078 0.7899 0.124 1 0.0
O1 O-2 0.235 0.416 0.109 1 0.0
Cl2 Cl-1 0.2833 0.8233 0.3174 1 0.0
Ca3 Ca+2 0.4286 0.223 0.1118 1 0.0
O4 O-2 0.017 0.189 0.393 1 0.0
Ca1 Ca+2 0.1955 0.7428 0.0453 1 0.0
Ca2 Ca+2 0.0789 0.4565 0.2715 1 0.0
O2 O-2 0.22 0.069 0.003 1 0.0
O3 O-2 0.017 0.199 0.121 1 0.0
