data_[Cs2Sm2Ti2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9370]
_cell_length_b [7.1428]
_cell_length_c [9.9481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsSmTiSe4]
_chemical_formula_sum '[Cs2 Sm2 Ti2 Se8]'
_cell_volume [467.3632]
_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
[
  Cs  Cs0  2  0.2640  0.2500  0.0599  1
  Sm  Sm1  2  0.2157  0.2500  0.5437  1
  Ti  Ti2  2  0.2282  0.7500  0.3377  1
  Se  Se3  4  0.0111  0.5060  0.6986  1
  Se  Se4  2  0.4337  0.7500  0.1869  1
  Se  Se5  2  0.4394  0.7500  0.5747  1
]