data_[La12Pm9Sc3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pm  1.1300  1.8500  1.1100
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4411]
_cell_length_b [8.4411]
_cell_length_c [20.6688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La4Pm3ScSe8]
_chemical_formula_sum '[La12 Pm9 Sc3 Se24]'
_cell_volume [1275.3975]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.5000  1
  La  La1  3  -0.0000  -0.0000  0.5000  1
  Pm  Pm2  9  0.0000  0.5000  0.0000  1
  Sc  Sc3  3  -0.0000  -0.0000  0.0000  1
  Se  Se4  18  0.0123  0.5062  0.7445  1
  Se  Se5  6  0.0000  0.0000  0.2526  1
]