data_global
_chemical_name_mineral 'Traskite'
loop_
_publ_author_name
'Malinovskii Yu A'
'Pobedimskaya E A'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 229 
_journal_year 1976
_journal_page_first 1101
_journal_page_last 1104
_publ_section_title
;
 Crystal structure of traskite
 Note: y(OH1) and z(OH1) adjusted to match reported bond lengths
;
_database_code_amcsd 0012455
_chemical_formula_sum 'Ba24 Ti6 Fe10 Ca Si24 O122 Cl6 H58'
_cell_length_a 17.89
_cell_length_b 17.89
_cell_length_c 12.33
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 3417.546
_exptl_crystal_density_diffrn      3.440
_symmetry_space_group_name_H-M 'P -6 m 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,x-y,-z'
  '-x+y,-x,-z'
  '-y,-x,z'
  '-y,x-y,z'
  '-x+y,y,-z'
  'x,y,-z'
  'x,x-y,z'
  '-x+y,-x,z'
  '-y,-x,-z'
  '-y,x-y,-z'
  '-x+y,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1  -0.22070   0.22070   0.24300   1.00000
Ba2   0.42220  -0.42220   0.50000   1.00000
Ba3   0.35150   0.36180   0.00000   1.00000
Ba4   0.56940  -0.56940   0.50000   1.00000
Ba5   0.20340  -0.20340   0.23800   1.00000
TiA   0.66667   0.33333   0.27100   1.00000
FeB   0.33333   0.66667   0.24000   1.00000
CaC   0.33333   0.66667   0.00000   1.00000
FeD   0.40070   0.40620   0.29700   0.66667
TiD   0.40070   0.40620   0.29700   0.33333
Si1   0.56900  -0.56900   0.13900   1.00000
Si2   0.44000  -0.44000   0.12800   1.00000
Si3   0.09200   0.35800   0.50000   1.00000
Si4   0.73600   0.09800   0.50000   1.00000
O1   0.31800   0.41800   0.39500   1.00000
O2   0.27200   0.26700   0.50000   1.00000
O3   0.83300  -0.83300   0.50000   1.00000
O4   0.16900  -0.16900   0.50000   1.00000
O5   0.40300   0.31100   0.38500   1.00000
O6   0.57100  -0.57100   0.00000   1.00000
O7   0.47200   0.09500   0.17900   1.00000
O8   0.38700  -0.38700   0.13600   1.00000
O9   0.44700  -0.44700   0.00000   1.00000
O10   0.37700   0.46600   0.18500   1.00000
O11   0.61700  -0.61700   0.17200   1.00000
Cl1   0.18500  -0.18500   0.00000   1.00000
Cl2   0.79100  -0.79100   0.00000   1.00000
O-H1   0.28900   0.28300   0.24100   1.00000
O-H2   0.28500  -0.28500   0.38800   1.00000
O-H3   0.71500  -0.71500   0.38200   1.00000
O-H4   0.50900  -0.50900   0.36100   1.00000
Wat1   0.87800  -0.87800   0.24600   1.00000
Wat2   0.08800  -0.08800   0.00000   1.00000
Wat3   0.86400  -0.86400   0.00000   1.00000
Wat4   0.00000   0.00000   0.50000   1.00000
Wat5   0.00000   0.00000   0.00000   1.00000