#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/22/9012206.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_9012206
loop_
_publ_author_name
'Plaisier, J. R.'
'Jansen, J.'
'de Graaff, R. A. G.'
'Ijdo, D. J. W.'
_publ_section_title
;
 Structure determination of Ca3HfSi2O9 and Ca3ZrSi2O9 from powder diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              464
_journal_page_last               468
_journal_paper_doi               10.1006/jssc.1995.1160
_journal_volume                  115
_journal_year                    1995
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ca3HfSi2O9
_chemical_formula_sum            'Ca3 Hf O9 Si2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.084
_cell_angle_gamma                90
_cell_length_a                   7.3517
_cell_length_b                   10.1489
_cell_length_c                   10.4319
_cell_formula_units_Z            4
_cell_volume                     778.202
_database_code_amcsd             0013850
_exptl_crystal_density_diffrn    4.258
_cod_original_formula_sum        'Ca3 Hf Si2 O9'
_cod_database_code               9012206
_amcsd_formula_title             Ca3HfSi2O9
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.63200 0.81140 0.59330 0.00507
Ca2 0.12200 0.83060 0.58280 0.00507
Ca3 0.62600 0.41920 0.61440 0.00507
Hf 0.12160 0.06330 0.11650 0.00507
Si1 0.83100 0.62150 0.82600 0.00507
Si2 0.41300 0.63600 0.81900 0.00507
O1 0.60900 0.61500 0.77700 0.00507
O2 0.06900 0.00500 0.73700 0.00507
O3 0.11700 0.39400 0.01300 0.00507
O4 0.11600 0.25100 0.74700 0.00507
O5 0.33200 0.73600 0.22300 0.00507
O6 0.30600 0.50500 0.77900 0.00507
O7 0.37500 0.67200 0.95900 0.00507
O8 0.12200 0.62200 0.52000 0.00507
O9 0.66100 -0.09400 -0.02200 0.00507
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013850
