data_[La28Sn4Se20]
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 [Cmcm]
_cell_length_a [4.3845]
_cell_length_b [14.1007]
_cell_length_c [25.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La7SnSe5]
_chemical_formula_sum '[La28 Sn4 Se20]'
_cell_volume [1581.7373]
_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  0.0000  0.1364  0.0360  1
  La  La1  8  0.0000  0.3178  0.6771  1
  La  La2  8  0.0000  0.4058  0.1116  1
  La  La3  4  0.0000  0.0311  0.7500  1
  Sn  Sn4  4  0.0000  0.3020  0.2500  1
  Se  Se5  8  0.0000  0.0455  0.1416  1
  Se  Se6  8  0.0000  0.2275  0.5713  1
  Se  Se7  4  0.0000  0.5000  0.0000  1
]