data_[Nd1Y1Sc2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.6411]
_cell_length_b [3.8025]
_cell_length_c [6.7488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NdY(ScS2)2]
_chemical_formula_sum '[Nd1 Y1 Sc2 S4]'
_cell_volume [161.1457]
_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  1.0
  Y  Y1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  1  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  1  0.5000  0.0000  0.5000  1.0
  S  S4  2  0.2351  0.0000  0.7240  1.0
  S  S5  2  0.2515  0.5000  0.2715  1.0
]