data_[La12As4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5407]
_cell_length_b [14.3566]
_cell_length_c [7.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3AsSe6]
_chemical_formula_sum '[La12 As4 Se24]'
_cell_volume [1237.6044]
_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  0.1859  0.0994  0.4727  1
  La  La1  4  0.0000  0.3962  0.4052  1
  As  As2  4  0.0000  0.1879  0.0420  1
  Se  Se3  8  0.1609  0.4777  0.6894  1
  Se  Se4  8  0.1657  0.2599  0.1946  1
  Se  Se5  4  0.0000  0.0290  0.1954  1
  Se  Se6  4  0.0000  0.2178  0.6296  1
]