data_global
_amcsd_formula_title 'TlGa(SO4)2*12H2O'
loop_
_publ_author_name
'Nyburg S C'
'Steed J'
'Aleksovska S'
'Petrusevski V M'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 56 
_journal_year 2000
_journal_page_first 204
_journal_page_last 209
_publ_section_title
;
 Structure of the alums. I. On the sulfate group disorder in the alpha-alums
 Sample: T = 296 K
;
_database_code_amcsd 0009917
_chemical_formula_sum 'Tl Ga S2 O20 H24'
_cell_length_a 12.2368
_cell_length_b 12.2368
_cell_length_c 12.2368
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1832.329
_exptl_crystal_density_diffrn      2.474
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+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
Tl   0.50000   0.50000   0.50000   1.00000   0.05130
Ga   0.00000   0.00000   0.00000   1.00000   0.01990
S   0.31303   0.31303   0.31303   1.00000   0.02680
O3   0.24530   0.24530   0.24530   0.83000   0.07000
O3A   0.37720   0.37720   0.37720   0.17000   0.19000
O4   0.27000   0.42490   0.31780   0.83000   0.04780
O4A   0.29500   0.21200   0.37200   0.17000   0.07900
O1   0.15790   0.01040  -0.01240   1.00000   0.03110
O2   0.04860   0.14330   0.29870   1.00000   0.04220
H11   0.17700   0.02600  -0.05600   1.00000   0.03500
H12   0.19300   0.02200   0.03300   1.00000   0.04000
H21   0.12300   0.16800   0.30100   1.00000   0.10900
H22   0.01400   0.18000   0.28900   1.00000   0.03200
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
Tl 0.05130 0.05130 0.05130 0.00570 0.00570 0.00570
Ga 0.01990 0.01990 0.01990 -0.00040 -0.00040 -0.00040
S 0.02680 0.02680 0.02680 0.00370 0.00370 0.00370
O3 0.07000 0.07000 0.07000 -0.02080 -0.02080 -0.02080
O3A 0.19000 0.19000 0.19000 -0.08600 -0.08600 -0.08600
O4 0.06400 0.03550 0.04330 0.02400 0.02290 0.01110
O4A 0.08000 0.05700 0.10000 0.03800 0.06400 0.06200
O1 0.02350 0.04250 0.02740 -0.00550 -0.00010 0.00170
O2 0.04590 0.03600 0.04480 0.00490 -0.00890 -0.00470