data_[La12Ti4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.6826]
_cell_length_b [14.4803]
_cell_length_c [7.1142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3TiSe6]
_chemical_formula_sum '[La12 Ti4 Se24]'
_cell_volume [1203.4881]
_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
[
  La  La0  8  0.1818  0.0989  0.9781  1.0
  La  La1  4  0.0000  0.3994  0.9011  1.0
  Ti  Ti2  4  0.0000  0.1965  0.5246  1.0
  Se  Se3  8  0.1617  0.4751  0.1900  1.0
  Se  Se4  8  0.1636  0.2633  0.6905  1.0
  Se  Se5  4  0.0000  0.0380  0.6645  1.0
  Se  Se6  4  0.0000  0.2194  0.1780  1.0
]