# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'alpha-Tl2TeO3'
_chemical_formula_sum 'O3 Te Tl2'

loop_
_publ_author_name
 'F. Rieger'
 'A.-V. Mudring'
_journal_name_full_name
;
 Inorganic Chemistry
;
_journal_volume 46
_journal_year 2007
_journal_page_first 446
_journal_page_last 452
_publ_Section_title
;
 Phase transition in Tl$_{2}$TeO$_{3}$: Influence and origin of the thallium lone pair distortion
;

# Found in Pearson's Crystal Data - Crystal Structure Database for Inorganic Compounds, 2013

_aflow_title '$\alpha$-Tl$_{2}$TeO$_{3}$ Structure'
_aflow_proto 'A3BC2_oP48_50_3m_m_2m'
_aflow_params 'a,b/a,c/a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}'
_aflow_params_values '11.0940438033,1.50045069408,0.472480620154,0.0515,0.8152,0.238,0.602,0.5567,0.315,0.604,0.8447,0.116,0.61286,0.66266,0.2344,0.11964,0.66839,0.2479,0.63183,0.00412,0.2439'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oP48'

_cell_length_a    11.0940438033
_cell_length_b    16.6460657248
_cell_length_c    5.2417206962
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M "P 2/b 2/a 2/n (origin choice 2)"
_symmetry_Int_Tables_number 50
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y+1/2,-z
3 -x+1/2,y,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x,y+1/2,z
7 x+1/2,-y,z
8 x+1/2,y+1/2,-z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1  O    8 m 0.05150 0.81520 0.23800 1.00000
O2  O    8 m 0.60200 0.55670 0.31500 1.00000
O3  O    8 m 0.60400 0.84470 0.11600 1.00000
Te1 Te   8 m 0.61286 0.66266 0.23440 1.00000
Tl1 Tl   8 m 0.11964 0.66839 0.24790 1.00000
Tl2 Tl   8 m 0.63183 0.00412 0.24390 1.00000
