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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/2/31/06/2310675.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_2310675
loop_
_publ_author_name
'Smith, D.K.jr.'
'Ordway, F.'
'Majumdar, A.'
_publ_section_title
;
 The structure of gamma dicalcium silicate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              787
_journal_page_last               795
_journal_volume                  18
_journal_year                    1965
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'Ca2 (Si O4)'
_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                   5.091
_cell_length_b                   11.371
_cell_length_c                   6.782
_cell_volume                     392.608
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Smith_ACCRA9_1965_1885.cif
_cod_data_source_block           Ca2O4Si1
_cod_original_cell_volume        392.6084
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               2310675
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
O2 O-2 0.302 -0.0421 0.25 1 0.0
Si1 Si+4 0.4272 0.0985 0.25 1 0.0
O3 O-2 0.2925 0.1633 0.0599 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
O1 O-2 -0.2623 0.0867 0.25 1 0.0
Ca2 Ca+2 -0.0116 0.2804 0.25 1 0.0
