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#$Date: 2017-05-15 20:53:03 +0300 (Mon, 15 May 2017) $
#$Revision: 196669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/60/1546028.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_1546028
loop_
_publ_author_name
'Mumme, W.G.'
'Cranswick, L.'
'Chakoumakos, B.'
_publ_section_title
;
 Rietveld crystal structure refinement from high temperature neutron
 powder diffraction data for the polymorphs of dicalcium silicate
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              171
_journal_page_last               188
_journal_volume                  170
_journal_year                    1996
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_systematic        'alpha dicalcium silicate'
_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                   5.532
_cell_length_b                   5.532
_cell_length_c                   7.327
_cell_volume                     194.187
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_5.cif
_cod_data_source_block           Ca2O4Si1_alpha
_cod_original_cell_volume        194.1875
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546028
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
Si1 Si+4 0.3333 0.6667 0.25 1 0.0
Ca2 Ca+2 0 0 0 1 0.0
O2 O-2 0.1741 0.3482 0.2018 0.333 0.0
Ca1 Ca+2 0.3333 0.6667 0.7373 0.5 0.0
O1 O-2 0.2721 0.5442 0.4595 0.333 0.0
