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 = 296 K
;
_database_code_amcsd 0009915
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Tl Al S2 O20 H24'
_cell_length_a 12.2305
_cell_length_b 12.2305
_cell_length_c 12.2305
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1829.501
_exptl_crystal_density_diffrn      2.322
_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   0.05190
Al   0.00000   0.00000   0.00000   1.00000   0.01960
S   0.31138   0.31138   0.31138   1.00000   0.02590
O3   0.24340   0.24340   0.24340   0.84300   0.06500
O3A   0.37790   0.37790   0.37790   0.15700   0.13000
O4   0.26760   0.42320   0.31570   0.84300   0.04650
O4A   0.29180   0.20650   0.36800   0.15700   0.06400
O1   0.15210   0.01508  -0.01440   1.00000   0.02840
O2   0.04606   0.13994   0.29729   1.00000   0.04050
H11   0.17600   0.02800  -0.06600   1.00000   0.03700
H12   0.19200   0.01800   0.03800   1.00000   0.04000
H21   0.11400   0.17320   0.29300   1.00000   0.10400
H22   0.00400   0.19190   0.29580   1.00000   0.12000
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 0.05190 0.05190 0.05190 0.00830 0.00830 0.00830
Al 0.01960 0.01960 0.01960 -0.00020 -0.00020 -0.00020
S 0.02590 0.02590 0.02590 0.00370 0.00370 0.00370
O3 0.06500 0.06500 0.06500 -0.01660 -0.01660 -0.01660
O3A 0.13000 0.13000 0.13000 -0.05200 -0.05200 -0.05200
O4 0.06400 0.03420 0.04170 0.02400 0.02050 0.01030
O4A 0.06700 0.04400 0.08200 0.02600 0.05200 0.04000
O1 0.02260 0.03550 0.02710 -0.00340 0.00070 0.00210
O2 0.04570 0.03510 0.04080 0.00250 -0.00760 -0.00600