data_[La12P4Se24]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.4838]
_cell_length_b [14.1878]
_cell_length_c [7.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3PSe6]
_chemical_formula_sum '[La12 P4 Se24]'
_cell_volume [1238.1068]
_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  0.1869  0.0991  0.9701  1.0
  La  La1  4  0.0000  0.3947  0.9087  1.0
  P  P2  4  0.0000  0.1870  0.5607  1.0
  Se  Se3  8  0.1604  0.4792  0.1905  1.0
  Se  Se4  8  0.1608  0.2568  0.6908  1.0
  Se  Se5  4  0.0000  0.0339  0.6907  1.0
  Se  Se6  4  0.0000  0.2148  0.1221  1.0
]