data_global
_chemical_name_mineral 'Thortveitite'
loop_
_publ_author_name
'Bianchi R'
'Pilati T'
'Diella V'
'Gamaccioli C M'
'Mannucci G'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 601
_journal_page_last 607
_publ_section_title
;
 A re-examination of thortveitite
 Sample 2 from Setesdalen
;
_database_code_amcsd 0001161
_chemical_formula_sum '(Sc1.38 Y.62) (Si1.96 Al.04) O7'
_cell_length_a 6.587
_cell_length_b 8.547
_cell_length_c 4.695
_cell_angle_alpha 90
_cell_angle_beta 102.65
_cell_angle_gamma 90
_cell_volume 257.908
_exptl_crystal_density_diffrn      3.674
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-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_occupancy
Sc   0.00000   0.30670   0.50000   0.69000
Y   0.00000   0.30670   0.50000   0.31000
Si   0.22179   0.00000  -0.08941   0.98000
Al   0.22179   0.00000  -0.08941   0.02000
O1   0.00000   0.00000   0.00000   1.00000
O2   0.38887   0.00000   0.22133   1.00000
O3   0.23544   0.15622  -0.28405   1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc 0.00870 0.00880 0.01090 0.00000 0.00070 0.00000
Y 0.00870 0.00880 0.01090 0.00000 0.00070 0.00000
Si 0.00940 0.01010 0.00820 0.00000 0.00010 0.00000
Al 0.00940 0.01010 0.00820 0.00000 0.00010 0.00000
O1 0.01160 0.07060 0.04160 0.00000 0.01170 0.00000
O2 0.01140 0.01130 0.00860 0.00000 0.00000 0.00000
O3 0.02310 0.01030 0.01270 0.00280 0.00340 0.00210