#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/09/2310924.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_2310924
loop_
_publ_author_name
'Midgley, C.M.'
_publ_section_title
;
 The crystal structure of beta dicalcium silicate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              307
_journal_page_last               312
_journal_volume                  5
_journal_year                    1952
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'Ca2 (Si O4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 85.45
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.48
_cell_length_b                   6.76
_cell_length_c                   9.28
_cell_volume                     342.692
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Midgley_ACCRA9_1952_162.cif
_cod_data_source_block           Ca2O4Si1
_cod_original_cell_volume        342.6923
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               2310924
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-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
Ca2 Ca+2 0.284 -0.002 -0.299 1 0.0
O4 O-2 0.178 -0.325 -0.421 1 0.0
Ca1 Ca+2 0.26 0.338 0.429 1 0.0
O3 O-2 0.483 -0.36 0.366 1 0.0
O1 O-2 0.32 0.002 0.434 1 0.0
Si1 Si+4 0.26 -0.224 0.421 1 0.0
O2 O-2 0.033 -0.253 0.308 1 0.0
