data_[La4Er2Th6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4998]
_cell_length_b [4.1956]
_cell_length_c [8.4643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2Er(ThSe2)3]
_chemical_formula_sum '[La4 Er2 Th6 Se12]'
_cell_volume [634.5099]
_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  0.1653  0.0000  0.3323  1
  Er  Er1  2  0.0000  0.5000  0.0000  1
  Th  Th2  4  0.1700  0.0000  0.8344  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  Se  Se4  4  0.0034  0.0000  0.7637  1
  Se  Se5  4  0.1604  0.5000  0.0767  1
  Se  Se6  4  0.1667  0.5000  0.5850  1
]