data_[Nd2Y2S6]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8741]
_cell_length_b [3.9718]
_cell_length_c [7.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdYS3]
_chemical_formula_sum '[Nd2 Y2 S6]'
_cell_volume [245.7917]
_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  0.2298  0.2500  0.3782  1.0
  Y  Y1  2  0.3228  0.2500  0.8531  1.0
  S  S2  2  0.0228  0.2500  0.6811  1.0
  S  S3  2  0.3206  0.7500  0.0985  1.0
  S  S4  2  0.3868  0.7500  0.6253  1.0
]