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 3 from Flat, Evje
;
_database_code_amcsd 0001162
_chemical_formula_sum '(Sc1.6 Y.4) (Si1.96 Al.04) O7'
_cell_length_a 6.582
_cell_length_b 8.555
_cell_length_c 4.693
_cell_angle_alpha 90
_cell_angle_beta 102.59
_cell_angle_gamma 90
_cell_volume 257.904
_exptl_crystal_density_diffrn      3.549
_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   0.30666   0.50000   0.80000
Y   0.00000   0.30666   0.50000   0.20000
Si   0.22221   0.00000  -0.08977   0.98000
Al   0.22211   0.00000  -0.08977   0.02000
O1   0.00000   0.00000   0.00000   1.00000
O2   0.38959   0.00000   0.22099   1.00000
O3   0.23522   0.15615  -0.28407   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 0.00750 0.00740 0.00840 0.00000 0.00060 0.00000
Y 0.00750 0.00740 0.00840 0.00000 0.00060 0.00000
Si 0.00870 0.00850 0.00630 0.00000 -0.00020 0.00000
Al 0.00870 0.00850 0.00630 0.00000 -0.00020 0.00000
O1 0.01410 0.05570 0.03280 0.00000 0.00860 0.00000
O2 0.00990 0.00970 0.00700 0.00000 -0.00120 0.00000
O3 0.02080 0.00910 0.01040 0.00220 0.00460 0.00220