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 1 from Iveland
;
_database_code_amcsd 0001160
_chemical_formula_sum '(Sc1.12 Y.88) (Si1.96 Al.04) O7'
_cell_length_a 6.650
_cell_length_b 8.616
_cell_length_c 4.686
_cell_angle_alpha 90
_cell_angle_beta 102.20
_cell_angle_gamma 90
_cell_volume 262.427
_exptl_crystal_density_diffrn      3.755
_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   0.30503   0.50000   0.56000
Y   0.00000   0.30503   0.50000   0.44000
Si   0.22108   0.00000  -0.08762   0.98000
Al   0.22108   0.00000  -0.08762   0.02000
O1   0.00000   0.00000   0.00000   1.00000
O2   0.38654   0.00000   0.22171   1.00000
O3   0.23655   0.15499  -0.28174   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 0.00740 0.00820 0.00820 0.00000 0.00030 0.00000
Y 0.00740 0.00820 0.00820 0.00000 0.00030 0.00000
Si 0.00790 0.00860 0.00560 0.00000 -0.00070 0.00000
Al 0.00790 0.00860 0.00560 0.00000 -0.00070 0.00000
O1 0.00750 0.07770 0.04260 0.00000 0.00830 0.00000
O2 0.00950 0.01060 0.00620 0.00000 -0.00160 0.00000
O3 0.02620 0.00860 0.00950 0.00230 0.00220 0.00210