data_[Cs2Nd2Ti2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Nd  1.1400  1.8500  1.2765
  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 [6.9925]
_cell_length_b [7.1424]
_cell_length_c [9.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsNdTiSe4]
_chemical_formula_sum '[Cs2 Nd2 Ti2 Se8]'
_cell_volume [472.2370]
_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  0.2675  0.2500  0.0614  1.0
  Nd  Nd1  2  0.2188  0.2500  0.5445  1.0
  Ti  Ti2  2  0.2248  0.7500  0.3354  1.0
  Se  Se3  4  0.0108  0.5064  0.7013  1.0
  Se  Se4  2  0.4295  0.7500  0.1855  1.0
  Se  Se5  2  0.4315  0.7500  0.5724  1.0
]