#------------------------------------------------------------------------------
#$Date: 2017-05-15 19:40:33 +0200 (lun 15 de may de 2017) $
#$Revision: 196666 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/60/1546025.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_1546025
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        'gamma dicalcium silicate'
_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                   5.0762
_cell_length_b                   11.2136
_cell_length_c                   6.7583
_cell_volume                     384.699
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Mumme_NJMIAK_1996_1.cif
_cod_data_source_block           Ca2O4Si1_gamma
_cod_original_cell_volume        384.6992
_cod_original_sg_symbol_Hall     '-P 2ac 2n (z,x,y)'
_cod_original_formula_sum        'Ca2 O4 Si1'
_cod_database_code               1546025
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
Si1 Si+4 0.4293 0.095 0.25 1 0.0
Ca1 Ca+2 0 0 0 1 0.0
O3 O-2 0.2991 0.1623 0.0561 1 0.0
O2 O-2 0.2996 0.9624 0.25 1 0.0
Ca2 Ca+2 0.9924 0.2822 0.25 1 0.0
O1 O-2 0.7489 0.0932 0.25 1 0.0
