data_global
_chemical_name_mineral 'Simpsonite'
loop_
_publ_author_name
'Ercit T S'
'Cerny P'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 30 
_journal_year 1992
_journal_page_first 663
_journal_page_last 671
_publ_section_title
;
 The crystal chemistry of simpsonite
;
_database_code_amcsd 0005281
_chemical_formula_sum 'Ta3 Al4 O14 H'
_cell_length_a 7.381
_cell_length_b 7.381
_cell_length_c 4.516
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 213.066
_exptl_crystal_density_diffrn      6.825
_symmetry_space_group_name_H-M 'P 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,z'
  '-x+y,-x,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ta   0.11180   0.39100   0.00000
Al1   0.42300   0.30300   0.49600
Al2   0.00000   0.00000   0.49900
O1   0.24600   0.06200   0.73000
O2   0.39200   0.47200   0.77700
O3   0.19200   0.23800   0.27400
O4   0.48200   0.11100   0.26500
O5   0.33333   0.66667   0.19400
O-H6   0.66667   0.33333   0.69100
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
Ta 0.00850 0.00880 0.01190 0.00420 0.00090 0.00030
Al1 0.01200 0.01490 0.01390 0.00590 0.00140 0.00070
Al2 0.00870 0.00870 0.01590 0.00000 0.00000 0.00000
O1 0.00770 0.01250 0.01480 -0.00020 0.00200 0.00070
O2 0.02610 0.04640 0.01540 0.02950 -0.00550 -0.00700
O3 0.02310 0.01460 0.01110 0.01020 -0.00670 -0.00240
O4 0.01120 0.02390 0.02100 -0.00030 0.00630 0.00460
O5 0.00950 0.00950 0.00530 0.00480 0.00000 0.00000
O-H6 0.03540 0.03540 0.00980 0.00000 0.00000 0.01770