data_global
_amcsd_formula_title 'TlAlSi3O8'
loop_
_publ_author_name
'Kyono A'
'Kimata M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 13 
_journal_year 2001
_journal_page_first 849
_journal_page_last 856
_publ_section_title
;
 The crystal structure of synthetic TlAlSi3O8: Influence of the
 inert-pair effect of thallium on the feldspar structure
;
_database_code_amcsd 0006900
_chemical_formula_sum 'Tl (Al Si3) O8'
_cell_length_a 8.882
_cell_length_b 13.048
_cell_length_c 7.202
_cell_angle_alpha 90
_cell_angle_beta 116.88
_cell_angle_gamma 90
_cell_volume 744.476
_exptl_crystal_density_diffrn      3.958
_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
_atom_site_U_iso_or_equiv
Tl   0.29680   0.00000   0.15680   1.00000   0.07630
AlT1   0.00810   0.19280   0.22220   0.26100   0.04590
SiT1   0.00810   0.19280   0.22220   0.73900   0.04590
AlT2   0.72230   0.12270   0.33950   0.23900   0.04480
SiT2   0.72230   0.12270   0.33950   0.76100   0.04480
OA1   0.00000   0.14940   0.00000   1.00000   0.05050
OA2   0.67670   0.00000   0.28170   1.00000   0.06700
OB   0.82790   0.16060   0.22120   1.00000   0.05780
OC   0.04100   0.31630   0.26030   1.00000   0.05110
OD   0.17300   0.12840   0.40760   1.00000   0.05540
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 0.06200 0.11630 0.04830 0.00000 0.02300 0.00000
AlT1 0.04090 0.07160 0.02740 0.00170 0.01740 0.00150
SiT1 0.04090 0.07160 0.02740 0.00170 0.01740 0.00150
AlT2 0.04120 0.06370 0.03490 0.00200 0.02210 0.00190
SiT2 0.04120 0.06370 0.03490 0.00200 0.02210 0.00190
OA1 0.08790 0.05480 0.01670 0.00000 0.03060 0.00000
OA2 0.05990 0.03590 0.09910 0.00000 0.03060 0.00000
OB 0.05590 0.07430 0.03690 0.00310 0.01550 -0.00350
OC 0.04950 0.06480 0.03100 -0.00320 0.01110 -0.01430
OD 0.08870 0.05460 0.01950 -0.00260 0.02150 -0.00680