#------------------------------------------------------------------------------
#$Date: 2015-07-13 07:12:28 +0300 (Mon, 13 Jul 2015) $
#$Revision: 149971 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/80/1528085.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_1528085
loop_
_publ_author_name
'Smolin, Yu.I.'
'Shepelev, Yu.F.'
'Titov, A.P.'
_publ_section_title
;
 Refinement of the crystal structure of thortveitite
;
_journal_name_full               Kristallografiya
_journal_page_first              857
_journal_page_last               858
_journal_volume                  17
_journal_year                    1972
_chemical_formula_sum            'O7 Sc2 Si2'
_chemical_name_systematic        'Sc2 (Si2 O7)'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.503
_cell_length_b                   8.498
_cell_length_c                   4.682
_cell_volume                     252.339
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Smolin_KRISAJ_1972_1911.cif
_cod_data_source_block           O7Sc2Si2
_cod_original_cell_volume        252.3392
_cod_database_code               1528085
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z
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
O3 O-2 0.7358 0.6576 0.2137 1 0.0
O1 O-2 0.5 0.5 0.5 1 0.0
O2 O-2 0.8934 0.5 0.7208 1 0.0
Sc1 Sc+3 0.5 0.80944 0 1 0.0
Si1 Si+4 0.72379 0.5 0.40844 1 0.0
