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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/2/10/60/2106044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2106044
loop_
_publ_author_name
'Czaya, R.'
'Bissert, G.'
_publ_section_title
;
 Die Kristallstruktur von Tricalciummonosilikatdichlorid, Ca2 Si O4 Ca Cl2
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              747
_journal_page_last               752
_journal_volume                  27
_journal_year                    1971
_chemical_formula_sum            'Ca3 Cl2 O4 Si'
_chemical_name_systematic        'Ca3 (Si O4) Cl2'
_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                 106.01
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.782
_cell_length_b                   6.738
_cell_length_c                   10.799
_cell_volume                     684.167
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Czaya_ACBCAR_1971_1706.cif
_cod_data_source_block           Ca3Cl2O4Si1
_cod_original_cell_volume        684.1669
_cod_original_formula_sum        'Ca3 Cl2 O4 Si1'
_cod_database_code               2106044
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
O2 O-2 0.484 0.1836 0.608 1 0.0
Ca3 Ca+2 0.4205 0.4587 0.7285 1 0.0
Ca2 Ca+2 0.304 0.7576 0.4549 1 0.0
O1 O-2 0.4832 0.3035 0.3804 1 0.0
Cl1 Cl-1 0.2166 0.825 0.6825 1 0.0
O3 O-2 0.2781 0.4292 0.495 1 0.0
Cl2 Cl-1 0.0084 0.2943 0.6243 1 0.0
O4 O-2 0.2669 0.083 0.3938 1 0.0
Si1 Si+4 0.3794 0.251 0.4703 1 0.0
Ca1 Ca+2 0.0717 0.2788 0.3881 1 0.0
