#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/69/9006914.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_9006914
loop_
_publ_author_name
'Arlt, T.'
'Angel, R. J.'
_publ_section_title
;
 Displacive phase transitions in C-centred clinopyroxenes:
 spodumene, LiScSi2O6 and ZnSiO3
 Sample: P = 0 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              719
_journal_page_last               731
_journal_paper_doi               10.1007/s002690000116
_journal_volume                  27
_journal_year                    2000
_chemical_formula_structural     LiScSi2O6
_chemical_formula_sum            'Li O6 Sc Si2'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.376
_cell_angle_gamma                90
_cell_length_a                   9.7969
_cell_length_b                   8.9459
_cell_length_c                   5.3581
_cell_formula_units_Z            4
_cell_volume                     440.212
_database_code_amcsd             0008496
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.079
_cod_original_formula_sum        'Li Sc Si2 O6'
_cod_database_code               9006914
_amcsd_formula_title             LiScSi2O6
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
LiM2 0.00000 0.25740 0.25000 0.01950
ScM1 0.00000 0.89501 0.25000 0.00507
Si 0.29900 0.08678 0.27780 0.00507
O1 0.12090 0.08350 0.15820 0.00583
O2 0.37090 0.24860 0.34480 0.00899
O3 0.35450 0.00570 0.05790 0.01051
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008496
