data_global
_chemical_name_mineral 'Lanmuchangite'
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 = 173 K
;
_database_code_amcsd 0009916
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Tl Al S2 O20 H24'
_cell_length_a 12.2070
_cell_length_b 12.2070
_cell_length_c 12.2070
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1818.975
_exptl_crystal_density_diffrn      2.336
_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   0.03140
Al   0.00000   0.00000   0.00000   1.00000   0.01010
S   0.31104   0.31104   0.31104   1.00000   0.01350
O3   0.24200   0.24200   0.24200   0.94000   0.03280
O3A   0.37700   0.37700   0.37700   0.06000   0.05000
O4   0.26660   0.42301   0.31399   0.94000   0.02610
O4A   0.28200   0.20100   0.36800   0.06000   0.01000
O1   0.15260   0.01481  -0.01460   1.00000   0.01590
O2   0.04690   0.13812   0.29852   1.00000   0.02200
H11   0.17400   0.03400  -0.06800   1.00000   0.03300
H12   0.19400   0.02400   0.04200   1.00000   0.03700
H21   0.11500   0.15900   0.29600   1.00000   0.04500
H22   0.00500   0.18300   0.29300   1.00000   0.04100
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 0.03140 0.03140 0.03140 0.00870 0.00870 0.00870
Al 0.01010 0.01010 0.01010 -0.00010 -0.00010 -0.00010
S 0.01350 0.01350 0.01350 0.00250 0.00250 0.00250
O3 0.03280 0.03280 0.03280 -0.00610 -0.00610 -0.00610
O3A 0.05000 0.05000 0.05000 -0.03000 -0.03000 -0.03000
O4 0.03720 0.01980 0.02130 0.01640 0.01120 0.00570
O4A 0.01900 0.00000 0.01000 0.00800 0.01000 0.01600
O1 0.01210 0.02130 0.01420 -0.00270 0.00090 0.00180
O2 0.02350 0.02010 0.02250 0.00330 -0.00390 -0.00120