#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/67/9016703.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_9016703
loop_
_publ_author_name
'Takeuchi, Y.'
'Haga, N.'
'Ito, J.'
_publ_section_title
;
 The crystal structure of monoclinic CaAl2Si2O8:
 a case of monoclinic structure closely simulating orthorhombic symmetry
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              380
_journal_page_last               398
_journal_volume                  137
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al Ca0.484 O4 Si'
_chemical_name_mineral           Svyatoslavite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.00
_cell_angle_gamma                90
_cell_length_a                   8.228
_cell_length_b                   8.621
_cell_length_c                   4.827
_cell_volume                     342.396
_database_code_amcsd             0019486
_exptl_crystal_density_diffrn    2.686
_cod_original_formula_sum        'Ca.484 Si Al O4'
_cod_database_code               9016703
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.74700 0.47380 0.86420 0.40300 0.00608
Ca2 0.24980 0.00000 0.34400 0.56400 0.01798
SiT1 0.95030 0.14980 0.89450 1.00000 0.00317
AlT2 0.06500 0.33600 0.39760 1.00000 0.00887
SiT3 0.44540 0.32760 0.39520 1.00000 0.00570
AlT4 0.56760 0.13730 0.89410 1.00000 0.00785
O1 0.06090 0.18190 0.17370 1.00000 0.01330
O2 0.03800 0.00210 0.73810 1.00000 0.01115
O3 0.76140 0.13780 0.00210 1.00000 0.01862
O4 0.95400 0.29740 0.68630 1.00000 0.00633
O5 0.56190 0.29300 0.66040 1.00000 0.00760
O6 0.52540 0.48070 0.24860 1.00000 0.01646
O7 0.26640 0.37140 0.47890 1.00000 0.01026
O8 0.44080 0.17620 0.18950 1.00000 0.01406
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019486
