data_[La4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [16.0437]
_cell_length_b [4.2077]
_cell_length_c [18.7684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [La2Se3]
_chemical_formula_sum '[La4 Se6]'
_cell_volume [1267.0193]
_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
[
  La  La0  4  0.1360  0.5000  0.4905  1
  Se  Se1  2  0.0000  0.0000  0.5000  1
  Se  Se2  2  0.2500  0.0000  0.4221  1
  Se  Se3  2  0.2500  0.5000  0.6004  1
]