data_[La12Pb4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.6763]
_cell_length_b [14.7110]
_cell_length_c [7.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3PbSe6]
_chemical_formula_sum '[La12 Pb4 Se24]'
_cell_volume [1258.5402]
_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  0.1870  0.0987  0.9774  1.0
  La  La1  4  0.0000  0.4031  0.8946  1.0
  Pb  Pb2  4  0.0000  0.1964  0.5125  1.0
  Se  Se3  8  0.1614  0.4720  0.1845  1.0
  Se  Se4  8  0.1782  0.2700  0.7204  1.0
  Se  Se5  4  0.0000  0.0240  0.6943  1.0
  Se  Se6  4  0.0000  0.2214  0.1193  1.0
]