# CIF file
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Ta3Al4O13[OH]'
_chemical_formula_sum 'Al4 O14 Ta3'

loop_
_publ_author_name
 'T. S. Ercit'
 'F. C. Hawthorne'
 'P. Cerny'
_journal_name_full_name
;
 Canadian Mineralogist
;
_journal_volume 30
_journal_year 1992
_journal_page_first 653
_journal_page_last 662
_publ_Section_title
;
 The crystal structure of alumotantite; its relation to the structures of simpsonite and the (Al, Ga)(Ta, Nb) O$_{4}$ compounds
;

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

_aflow_title 'Simpsonite (Ta$_{3}$Al$_{4}$O$_{13}$[OH]) Structure'
_aflow_proto 'A4B14C3_hP21_143_bd_ac4d_d'
_aflow_params 'a,c/a,z_{1},z_{2},z_{3},x_{4},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6},x_{7},y_{7},z_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9}'
_aflow_params_values '7.3813879247,0.611841213925,0.0,0.305,0.497,0.453,0.09,0.302,0.087,0.605,0.536,0.253,0.059,0.583,0.141,0.429,0.08,0.444,0.296,0.071,0.2215,0.2757,0.806'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'hP21'

_cell_length_a    7.3813879247
_cell_length_b    7.3813879247
_cell_length_c    4.5162373483
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 120.0000000000
 
_symmetry_space_group_name_H-M "P 3"
_symmetry_Int_Tables_number 143
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,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    1 a 0.00000 0.00000 0.00000 1.00000
Al1 Al   1 b 0.33333 0.66667 0.30500 1.00000
O2 O    1 c 0.66667 0.33333 0.49700 1.00000
Al2 Al   3 d 0.45300 0.09000 0.30200 1.00000
O3  O    3 d 0.08700 0.60500 0.53600 1.00000
O4  O    3 d 0.25300 0.05900 0.58300 1.00000
O5  O    3 d 0.14100 0.42900 0.08000 1.00000
O6  O    3 d 0.44400 0.29600 0.07100 1.00000
Ta1 Ta   3 d 0.22150 0.27570 0.80600 1.00000
