data_global
_amcsd_formula_title 'Sc2TiO5'
loop_
_publ_author_name
'Kolitsch U'
'Tillmanns E'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 59 
_journal_year 2003
_journal_page_first i36
_journal_page_last i39
_publ_section_title
;
 Sc2TiO5, an entropy-stabilized pseudobrookite-type compound
;
_database_code_amcsd 0010400
_chemical_formula_sum '(Sc2 Ti) O5'
_cell_length_a 3.8510
_cell_length_b 10.131
_cell_length_c 10.287
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 401.342
_exptl_crystal_density_diffrn      3.604
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+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
_atom_site_U_iso_or_equiv
Sc1   0.00000   0.36444   0.43775   0.60000   0.00474
Ti1   0.00000   0.36444   0.43775   0.40000   0.00474
Sc2   0.00000   0.30752   0.75000   0.80000   0.00549
Ti2   0.00000   0.30752   0.75000   0.20000   0.00549
O1   0.00000   0.45339   0.61424   1.00000   0.01460
O2  -0.50000   0.23222   0.75000   1.00000   0.00880
O3   0.00000   0.19241   0.57087   1.00000   0.00960
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
Sc1 0.00496 0.00393 0.00533 0.00000 0.00000 -0.00004
Ti1 0.00496 0.00393 0.00533 0.00000 0.00000 -0.00004
Sc2 0.00590 0.00610 0.00440 0.00000 0.00000 0.00000
Ti2 0.00590 0.00610 0.00440 0.00000 0.00000 0.00000
O1 0.01590 0.01840 0.00950 0.00000 0.00000 0.00590
O2 0.00780 0.01120 0.00750 0.00000 0.00000 0.00000
O3 0.01140 0.00920 0.00820 0.00000 0.00000 -0.00020