data_[Sc2Ti2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [18.2206]
_cell_length_b [3.8941]
_cell_length_c [19.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [ScTiI5]
_chemical_formula_sum '[Sc2 Ti2 I10]'
_cell_volume [1400.5894]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  '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
[
  Sc  Sc0  2  0.2500  0.0000  0.9882  1
  Ti  Ti1  2  0.0000  0.5000  0.0000  1
  I  I2  4  0.0426  0.0000  0.9045  1
  I  I3  4  0.1488  0.5000  0.0576  1
  I  I4  2  0.2500  0.5000  0.8799  1
]