data_image0
_chemical_formula_structural       Ti2Ba2Cu4Se8
_chemical_formula_sum              "Ti2 Ba2 Cu4 Se8"
_cell_length_a       9.001700468404715
_cell_length_b       6.3184491089978625
_cell_length_c       6.949739294954022
_cell_angle_alpha    89.99998395970674
_cell_angle_beta     90.0
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  Ti  Ti1       1.0  0.4999999999999999  0.20831391916759562  0.48305233600761033  1.0000
  Ti  Ti2       1.0  1.5712713618780208e-19  0.7916843332179552  0.9830529116345949  1.0000
  Ba  Ba1       1.0  0.5  0.7606045583119192  0.9597544290460998  1.0000
  Ba  Ba2       1.0  0.0  0.23939396914388017  0.4597543407675339  1.0000
  Cu  Cu1       1.0  0.7483563875385538  0.6680444679826607  0.5111142795290988  1.0000
  Cu  Cu2       1.0  0.25164361246144534  0.6680444679826607  0.5111142795290987  1.0000
  Cu  Cu3       1.0  0.7516436004915558  0.3319537039909701  0.011114271788639218  1.0000
  Cu  Cu4       1.0  0.24835639950844296  0.3319537039909701  0.011114271788639218  1.0000
  Se  Se1       1.0  0.4999999999999999  0.2551788914891916  0.13542439536443399  1.0000
  Se  Se2       1.0  0.0  0.7448194161208564  0.635424663333668  1.0000
  Se  Se3       1.0  0.5  0.8328816239909369  0.5077690400398422  1.0000
  Se  Se4       1.0  8.431832084531182e-19  0.1671165351052669  0.007769106644401121  1.0000
  Se  Se5       1.0  0.7992151481570062  0.6618717764458487  0.17156950669193885  1.0000
  Se  Se6       1.0  0.20078485184299308  0.6618717764458487  0.17156950669193882  1.0000
  Se  Se7       1.0  0.70078478830696  0.3381262078202465  0.6715692366739432  1.0000
  Se  Se8       1.0  0.2992152116930406  0.3381262078202465  0.6715692366739432  1.0000