data_[La12Sn4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.6706]
_cell_length_b [14.6377]
_cell_length_c [7.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3SnSe6]
_chemical_formula_sum '[La12 Sn4 Se24]'
_cell_volume [1245.1585]
_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  0.1865  0.0987  0.0230  1.0
  La  La1  4  0.0000  0.4010  0.1022  1.0
  Sn  Sn2  4  0.0000  0.1974  0.4823  1.0
  Se  Se3  8  0.1611  0.4731  0.8133  1.0
  Se  Se4  8  0.1742  0.2675  0.2889  1.0
  Se  Se5  4  0.0000  0.0294  0.3149  1.0
  Se  Se6  4  0.0000  0.2196  0.8652  1.0
]