#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/45/9014595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9014595
loop_
_publ_author_name
'Udagawa, S.'
'Urabe, K.'
'Natsume, M.'
'Yano, T.'
_publ_section_title
;
 Refinement of the crystal structure of gamma-Ca2SiO4
;
_journal_name_full               'Cement and Concrete Research'
_journal_page_first              139
_journal_page_last               144
_journal_paper_doi               10.1016/0008-8846(80)90070-8
_journal_volume                  10
_journal_year                    1980
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_name_mineral           Calcio-olivine
_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_length_a                   5.081
_cell_length_b                   11.224
_cell_length_c                   6.778
_cell_volume                     386.544
_database_code_amcsd             0017745
_exptl_crystal_density_diffrn    2.960
_cod_original_formula_sum        'Ca2 Si O4'
_cod_database_code               9014595
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cal 0.00706 0.01085 0.00372 -0.00116 -0.00052 -0.00154
Ca2 0.00772 0.00702 0.00465 0.00087 0.00000 0.00000
Si 0.00392 0.00766 0.00396 0.00578 0.00000 0.00000
O1 0.00654 0.01213 0.00791 -0.00289 0.00000 0.00000
O2 0.00850 0.00638 0.00954 0.00116 0.00000 0.00000
O3 0.00798 0.01021 0.00535 0.00087 -0.00140 0.00039
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cal 0.00000 0.00000 0.00000
Ca2 -0.00990 0.28090 0.25000
Si 0.42750 0.09660 0.25000
O1 -0.25430 0.09370 0.25000
O2 0.29740 -0.03840 0.25000
O3 0.29850 0.16240 0.05750
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017745
