# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Thortveitite'
_chemical_formula_sum 'O7 Sc2 Si2'

loop_
_publ_author_name
 'R. Bianchi'
 'T. Pilati'
 'V. Diella'
 'C. M. Gramaccioli'
 'G. Mannucci'
_journal_name_full_name
;
 American Mineralogist
;
_journal_volume 73
_journal_year 1988
_journal_page_first 601
_journal_page_last 607
_publ_Section_title
;
 A re-examination of thortveitite
;

# Found in The American Mineralogist Crystal Structure Database, 2003

_aflow_title 'Thortveitite ([Sc,Y]$_{2}$Si$_{2}$O$_{7}$, $S2_{1}$) Structure'
_aflow_proto 'A7B2C2_mC22_12_aij_h_i'
_aflow_params 'a,b/a,c/a,\beta,y_{2},x_{3},z_{3},x_{4},z_{4},x_{5},y_{5},z_{5}'
_aflow_params_values '6.65,1.29563909774,0.704661654135,102.2,0.30503,0.38654,0.22171,0.22108,-0.08762,0.23655,0.15499,0.71826'
_aflow_Strukturbericht '$S2_{1}$'
_aflow_Pearson 'mC22'

_symmetry_space_group_name_H-M "C 1 2/m 1"
_symmetry_Int_Tables_number 12
 
_cell_length_a    6.65000
_cell_length_b    8.61600
_cell_length_c    4.68600
_cell_angle_alpha 90.00000
_cell_angle_beta  102.20000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1  O    2 a 0.00000 0.00000 0.00000  1.00000
Sc1 Sc   4 h 0.00000 0.30503 0.50000  1.00000
O2  O    4 i 0.38654 0.00000 0.22171  1.00000
Si1 Si   4 i 0.22108 0.00000 -0.08762 1.00000
O3  O    8 j 0.23655 0.15499 0.71826  1.00000
