data_[Nd1Th1Sc2Se4]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9095]
_cell_length_b [3.9671]
_cell_length_c [7.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NdTh(ScSe2)2]
_chemical_formula_sum '[Nd1 Th1 Sc2 Se4]'
_cell_volume [187.4102]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Th  Th1  1  0.0000  0.0000  0.0000  1
  Sc  Sc2  1  0.0000  0.5000  0.5000  1
  Sc  Sc3  1  0.5000  0.0000  0.5000  1
  Se  Se4  2  0.2393  0.0000  0.7201  1
  Se  Se5  2  0.2600  0.5000  0.2803  1
]