data_[Cs4Tm4Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Tm  1.2500  1.7500  1.0950
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1527]
_cell_length_b [16.2674]
_cell_length_c [10.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTmTiSe3]
_chemical_formula_sum '[Cs4 Tm4 Ti4 Se12]'
_cell_volume [735.3059]
_cell_formula_units_Z [4]
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
[
  Cs  Cs0  4  0.0000  0.2604  0.2500  1
  Tm  Tm1  4  0.0000  0.0000  0.0000  1
  Ti  Ti2  4  0.0000  0.4651  0.7500  1
  Se  Se3  8  0.0000  0.3844  0.5554  1
  Se  Se4  4  0.0000  0.0555  0.7500  1
]