data_[La12Si4P2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9773]
_cell_length_b [4.3490]
_cell_length_c [8.7339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Si2PSe3]
_chemical_formula_sum '[La12 Si4 P2 Se6]'
_cell_volume [700.7557]
_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  0.0032  0.0000  0.2408  1.0
  La  La1  4  0.1633  0.5000  0.0896  1.0
  La  La2  4  0.1689  0.5000  0.5769  1.0
  Si  Si3  4  0.1655  0.0000  0.3310  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1661  0.0000  0.8340  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]