data_image0
_chemical_formula_structural       I2TiI3MoI2
_chemical_formula_sum              "I7 Ti1 Mo1"
_cell_length_a       22.055048241235426
_cell_length_b       20.425245856400615
_cell_length_c       7.502386049584771
_cell_angle_alpha    90.0
_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
  I   I1        1.0  0.5994829050718686  0.46242974880574755  8.388071784457857e-05  1.0000
  I   I2        1.0  0.5222362393962908  0.6150429668190183  0.7911082133056802  1.0000
  Ti  Ti1       1.0  0.4825326856945906  0.5112414790999422  0.9658714096106855  1.0000
  I   I3        1.0  0.36359807305171893  0.5269320140250688  0.9339134110147503  1.0000
  I   I4        1.0  0.4561667432448232  0.3835920919075155  0.13534061706816106  1.0000
  I   I5        1.0  0.6375266871589097  0.466852298129218  0.47731831990593276  1.0000
  Mo  Mo1       1.0  0.5312562417243396  0.4637284597113163  0.31367659823484095  1.0000
  I   I6        1.0  0.47206301590503785  0.4311723839816399  0.6234482446236888  1.0000
  I   I7        1.0  0.48317047400434676  0.5806601982427283  0.28948408465344927  1.0000