data_[La12P6Se2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7657]
_cell_length_b [4.2294]
_cell_length_c [8.6194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6P3SeCl2]
_chemical_formula_sum '[La12 P6 Se2 Cl4]'
_cell_volume [661.3916]
_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  0.0065  0.0000  0.7400  1.0
  La  La1  4  0.1588  0.5000  0.5998  1.0
  La  La2  4  0.1709  0.5000  0.0625  1.0
  P  P3  4  0.1673  0.0000  0.8310  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1684  0.0000  0.3358  1.0
]