data_[Nd2Th10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0237]
_cell_length_b [12.1119]
_cell_length_c [7.0022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3678]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdTh5S6]
_chemical_formula_sum '[Nd2 Th10 S12]'
_cell_volume [561.9692]
_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
[
  Nd  Nd0  2  0.0000  0.0000  0.0000  1
  Th  Th1  4  0.0000  0.1658  0.5000  1
  Th  Th2  4  0.0000  0.3331  0.0000  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2499  0.3333  0.7502  1
  S  S5  4  0.2493  0.5000  0.2491  1
]