data_[La2Th8Sb10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5263]
_cell_length_b [6.3920]
_cell_length_c [22.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LaTh4Sb5]
_chemical_formula_sum '[La2 Th8 Sb10]'
_cell_volume [655.5738]
_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  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.0000  0.2014  1
  Th  Th2  4  0.0000  0.0000  0.4001  1
  Sb  Sb3  4  0.0000  0.5000  0.1993  1
  Sb  Sb4  4  0.0000  0.5000  0.3980  1
  Sb  Sb5  2  0.0000  0.5000  0.0000  1
]